8 A Refined Quartic Potential Surface for S 0 Formaldehyde
149
Table 8.3 Calculated vibrational levels [in cm −1 ] of S 0 formaldehyde, using the refined PES in
this work (column 2). The 29 frequencies that were employed in the fitting process are indicated
with an asterix (column 2). Results from calculations by the authors for two earlier refined fields:
Ref. [12] (column 3) and Ref. [14] (column 4). The experimentally measured values are also given
in the Table for comparison (column 5)
Assignment
Calculated this work
Calculated [12]
Calculated [14]
Experimental [6]
0 0
5777.90
4 1
1167.26
1167.3
1167.3
1167.4
6 1
1249.89
1249.8
1248.9
1249.6
3 1
1500.40*
1499.6
1499.5
1500.2
2 1
1746.41*
1745.8
1746.1
1746.1
4 2
2327.50*
2327.5
2327.9
2327.1
4 1 6 1
2422.74
2421.3
2422.0
2422.4
6 2
2496.08*
2495.9
2495.0
2496.1
3 1 4 1
2666.80
2666.8
2666.1
2667.1
3 1 6 1
2719.47
2718.9
2718.0
2718.6
1 1
2782.58*
2782.2
2782.3
2782.5
5 1
2843.61
2842.6
2842.5
2843.0
2 1 4 1
2905.22
2905.7
2905.9
2906.0
3 2
2999.84*
2999.0
2998.2
2998.1
2 1 6 1
3001.12
3000.0
2999.9
3000.6
2 1 3 1
3238.87*
3238.0
3238.4
3239.0
2 2
3471.85*
3471.1
3472.4
3471.7
4 3
3480.40
3481.0
3482.3
3480.7
4 2 6 1
3585.60
3585.7
3585.6
3586.6
4 1 6 2
3676.26
3672.5
3675.9
3673.5
3 1 4 2
3824.83*
3825.3
3825.0
3825.3
3 1 4 1 6 1
3889.41
3886.3
3886.6
3886.5
3 1 6 2
3938.13*
3935.9
3935.2
3937.4
1 1 4 1
3941.99
3942.2
3942.0
3940.2
4 1 5 1
4002.45
3995.6
3996.0
3995.8
2 1 4 2
4057.53*
4057.8
4058.2
4058.3
5 1 6 1
4082.79*
4083.2
4083.0
4083.1
2 1 4 1 6 1
4164.99
4164.2
4163.6
4163.9
2 1 6 2
4247.07*
4250.0
4248.1
4248.7
1 1 3 1
4254.13*
4253.7
4255.2
4253.8
2 1 3 1 4 1
4396.10
4397.9
4397.3
4397.5
2 1 3 1 6 1
4467.04
4467.0
4466.2
4466.8
1 1 2 1
4528.77*
4527.5
4528.9
4529.4
2 1 5 1
4572.78
4572.2
4570.7
4571.5
2 2 4 1
4622.90
4624.3
4624.5
4624.3
149
Table 8.3 Calculated vibrational levels [in cm −1 ] of S 0 formaldehyde, using the refined PES in
this work (column 2). The 29 frequencies that were employed in the fitting process are indicated
with an asterix (column 2). Results from calculations by the authors for two earlier refined fields:
Ref. [12] (column 3) and Ref. [14] (column 4). The experimentally measured values are also given
in the Table for comparison (column 5)
Assignment
Calculated this work
Calculated [12]
Calculated [14]
Experimental [6]
0 0
5777.90
4 1
1167.26
1167.3
1167.3
1167.4
6 1
1249.89
1249.8
1248.9
1249.6
3 1
1500.40*
1499.6
1499.5
1500.2
2 1
1746.41*
1745.8
1746.1
1746.1
4 2
2327.50*
2327.5
2327.9
2327.1
4 1 6 1
2422.74
2421.3
2422.0
2422.4
6 2
2496.08*
2495.9
2495.0
2496.1
3 1 4 1
2666.80
2666.8
2666.1
2667.1
3 1 6 1
2719.47
2718.9
2718.0
2718.6
1 1
2782.58*
2782.2
2782.3
2782.5
5 1
2843.61
2842.6
2842.5
2843.0
2 1 4 1
2905.22
2905.7
2905.9
2906.0
3 2
2999.84*
2999.0
2998.2
2998.1
2 1 6 1
3001.12
3000.0
2999.9
3000.6
2 1 3 1
3238.87*
3238.0
3238.4
3239.0
2 2
3471.85*
3471.1
3472.4
3471.7
4 3
3480.40
3481.0
3482.3
3480.7
4 2 6 1
3585.60
3585.7
3585.6
3586.6
4 1 6 2
3676.26
3672.5
3675.9
3673.5
3 1 4 2
3824.83*
3825.3
3825.0
3825.3
3 1 4 1 6 1
3889.41
3886.3
3886.6
3886.5
3 1 6 2
3938.13*
3935.9
3935.2
3937.4
1 1 4 1
3941.99
3942.2
3942.0
3940.2
4 1 5 1
4002.45
3995.6
3996.0
3995.8
2 1 4 2
4057.53*
4057.8
4058.2
4058.3
5 1 6 1
4082.79*
4083.2
4083.0
4083.1
2 1 4 1 6 1
4164.99
4164.2
4163.6
4163.9
2 1 6 2
4247.07*
4250.0
4248.1
4248.7
1 1 3 1
4254.13*
4253.7
4255.2
4253.8
2 1 3 1 4 1
4396.10
4397.9
4397.3
4397.5
2 1 3 1 6 1
4467.04
4467.0
4466.2
4466.8
1 1 2 1
4528.77*
4527.5
4528.9
4529.4
2 1 5 1
4572.78
4572.2
4570.7
4571.5
2 2 4 1
4622.90
4624.3
4624.5
4624.3