8 A Refined Quartic Potential Surface for S 0 Formaldehyde
145
Table 8.1 Calculated A 1 vibrational states (in cm −1 ) in S 0 H 2 CO, using both the ab initio and
refined PES from Ref. [24] (columns 3 and 5 respectively), the corresponding calculated values
by the authors [24] themselves (columns 4 and 6 respectively) and the experimentally measured
frequencies [6] (column 2) with their assignments (column 1)
Assign.
Observed [6]
Ab initio
Refined
Our calc.
Ref. [24]
Our calc.
Ref. [24]
ν 3
1500.2
1499.03
1499.10
1495.64
1500.19
ν ?
1746.1
1744.53
1744.61
1745.75
1746.03
2ν 4
2327.5
2324.94
2325.18
2350.27
2327.54
2ν 6
2495.1
2487.45
2487.73
2495.53
2494.34
ν 1
2782.2
2781.70
2781.74
2783.13
2782.46
2ν 3
2998.1
2997.07
2997.24
2989.94
2998.94
ν 2 + ν 3
3239.0
3235.91
3236.11
3233.39
3238.36
2ν 2
3471.6
3469.22
3469.39
3470.39
3471.23
ν 3 + 2ν 4
3825.3
3822.00
3822.43
3840.48
3825.94
ν 3 + 2ν 6
3937.4
3928.92
3929.86
3931.95
3936.02
ν 2 + 2ν 4
4058.3
4054.26
4054.60
4077.50
4058.53
ν 5 + ν 6
4083.1
4078.67
4078.88
4084.79
4083.21
ν 2 + 2ν 6
4248.7
4240.61
4241.02
4247.97
4247.13
ν 1 + ν 3
4253.8
4253.60
4253.86
4250.83
4254.58
ν 1 + ν 2
4529.4
4527.30
4527.54
4529.55
4529.82
4ν 4
4629.0
4624.73
4625.12
4628.59
ν 2 + 2ν 3
4730.8
4725.71
4726.16
4722.72
4732.59
2ν 4 + 2ν 6
4842.0
4834.03
4834.67
4840.93
2ν 2 + ν 3
4955.2
4952.37
4952.81
4947.92
4954.65
ν 1 + 2ν 4
5092.4
5089.58
5089.97
5117.39
5092.32
3ν 2
5177.6
5174.67
5175.01
5174.27
5177.82
2ν 3 + 2ν 4
5321.3
5316.83
5317.59
5311.29
5324.51
4ν 6
5389.4
5381.17
5380.66
5380.77
5386.16
2ν 1
5462.7
5460.30
5460.43
5463.49
5462.94
ν 2 + ν 3 + 2ν 4
5546.5
5539.81
5540.40
5542.45
5545.43
ν 3 + ν 5 + ν 6
5551.3
5548.26
5548.73
5554.23
5553.13
2ν 5
5651.0
5649.87
5650.04
5648.79
5651.38
ν 2 + ν 3 + 2ν 6
5687.9
5681.43
5681.97
5682.61
5688.20
ν 1 + 2ν 3
5729.2
5727.19
5727.84
5721.69
5729.86
ν 2 + ν 5 + ν 6
5809.5
5803.66
5804.16
5807.79
5810.02
2ν 2 + 2ν 6
5986.2
5984.88
5985.47
5982.72
5984.48
ν 3 + 4ν 4
6123.6
6118.43
6119.14
6123.36
ν 1 + 2ν 2
6254.7
6251.95
6252.59
6249.15
6253.93
ν 3 + 2ν 4 + 2ν 6
6263.1
6257.86
6258.82
6275.16
6262.05
ν 3 + 4ν 6
6373.4
6365.06
6357.54
6370.65
6372.06
145
Table 8.1 Calculated A 1 vibrational states (in cm −1 ) in S 0 H 2 CO, using both the ab initio and
refined PES from Ref. [24] (columns 3 and 5 respectively), the corresponding calculated values
by the authors [24] themselves (columns 4 and 6 respectively) and the experimentally measured
frequencies [6] (column 2) with their assignments (column 1)
Assign.
Observed [6]
Ab initio
Refined
Our calc.
Ref. [24]
Our calc.
Ref. [24]
ν 3
1500.2
1499.03
1499.10
1495.64
1500.19
ν ?
1746.1
1744.53
1744.61
1745.75
1746.03
2ν 4
2327.5
2324.94
2325.18
2350.27
2327.54
2ν 6
2495.1
2487.45
2487.73
2495.53
2494.34
ν 1
2782.2
2781.70
2781.74
2783.13
2782.46
2ν 3
2998.1
2997.07
2997.24
2989.94
2998.94
ν 2 + ν 3
3239.0
3235.91
3236.11
3233.39
3238.36
2ν 2
3471.6
3469.22
3469.39
3470.39
3471.23
ν 3 + 2ν 4
3825.3
3822.00
3822.43
3840.48
3825.94
ν 3 + 2ν 6
3937.4
3928.92
3929.86
3931.95
3936.02
ν 2 + 2ν 4
4058.3
4054.26
4054.60
4077.50
4058.53
ν 5 + ν 6
4083.1
4078.67
4078.88
4084.79
4083.21
ν 2 + 2ν 6
4248.7
4240.61
4241.02
4247.97
4247.13
ν 1 + ν 3
4253.8
4253.60
4253.86
4250.83
4254.58
ν 1 + ν 2
4529.4
4527.30
4527.54
4529.55
4529.82
4ν 4
4629.0
4624.73
4625.12
4628.59
ν 2 + 2ν 3
4730.8
4725.71
4726.16
4722.72
4732.59
2ν 4 + 2ν 6
4842.0
4834.03
4834.67
4840.93
2ν 2 + ν 3
4955.2
4952.37
4952.81
4947.92
4954.65
ν 1 + 2ν 4
5092.4
5089.58
5089.97
5117.39
5092.32
3ν 2
5177.6
5174.67
5175.01
5174.27
5177.82
2ν 3 + 2ν 4
5321.3
5316.83
5317.59
5311.29
5324.51
4ν 6
5389.4
5381.17
5380.66
5380.77
5386.16
2ν 1
5462.7
5460.30
5460.43
5463.49
5462.94
ν 2 + ν 3 + 2ν 4
5546.5
5539.81
5540.40
5542.45
5545.43
ν 3 + ν 5 + ν 6
5551.3
5548.26
5548.73
5554.23
5553.13
2ν 5
5651.0
5649.87
5650.04
5648.79
5651.38
ν 2 + ν 3 + 2ν 6
5687.9
5681.43
5681.97
5682.61
5688.20
ν 1 + 2ν 3
5729.2
5727.19
5727.84
5721.69
5729.86
ν 2 + ν 5 + ν 6
5809.5
5803.66
5804.16
5807.79
5810.02
2ν 2 + 2ν 6
5986.2
5984.88
5985.47
5982.72
5984.48
ν 3 + 4ν 4
6123.6
6118.43
6119.14
6123.36
ν 1 + 2ν 2
6254.7
6251.95
6252.59
6249.15
6253.93
ν 3 + 2ν 4 + 2ν 6
6263.1
6257.86
6258.82
6275.16
6262.05
ν 3 + 4ν 6
6373.4
6365.06
6357.54
6370.65
6372.06