148
6 Equilibrium Structures from Spectroscopy
Table 6.9
(continued)
Method
HF
B3LYP
MP2
Range
Basis set
6-31G*
6-31G*
6-311
+ G(3df, 2pd)
VTZ
AVTZ
VQZ
∠(CCH)
119.355(8)
119.370(7)
119.380(6)
119.417(6)
119.396(10)
119.409(7)
0.0620
Reprinted from Journal of Computational Chemistry; Vogt N, Demaison J, Rudolph HD; Why it is sometimes difficult to determine the accurate position of
a hydrogen atom by the semiexperimental method: Structure of molecules containing the OH or the CH
3 group (2014) 35: 2333–2342, with permission from
Wiley Periodicals, Inc
a
Vogt et al. (2014)
6 Equilibrium Structures from Spectroscopy
Table 6.9
(continued)
Method
HF
B3LYP
MP2
Range
Basis set
6-31G*
6-31G*
6-311
+ G(3df, 2pd)
VTZ
AVTZ
VQZ
∠(CCH)
119.355(8)
119.370(7)
119.380(6)
119.417(6)
119.396(10)
119.409(7)
0.0620
Reprinted from Journal of Computational Chemistry; Vogt N, Demaison J, Rudolph HD; Why it is sometimes difficult to determine the accurate position of
a hydrogen atom by the semiexperimental method: Structure of molecules containing the OH or the CH
3 group (2014) 35: 2333–2342, with permission from
Wiley Periodicals, Inc
a
Vogt et al. (2014)