Table 7.1 (continued)
Molecule B3LYP M06 TPSS MP2 Exp
"1.2 "1.6 "1.1 "0.8 A 110.6
Ethene 0.003 0.004 0.005 0.000 L 1.085
2 L, 1 A "0.008 "0.012 "0.002 "0.002 L 1.339
"1.5 "1.7 "1.5 "1.2 A 117.8
CH 3 SH 0.002 0.003 0.004 0.000 L 1.091
4 L, 1 A 0.001 0.003 0.004 "0.001 L 1.091
0.014 0.012 0.015 0.005 L 1.336
0.017 0.004 0.020 "0.003 L 1.819
0.5 "0.1 0.2 0.3 A 96.5
HOF 0.011 0.009 0.019 0.013 L 0.966
2 L, 1 A "0.008 "0.032 0.011 0.003 L 1.442
1.0 1.6 0.3 0.4 A 96.8
Ethyne 0.006 0.008 0.008 0.005 L 1.061
2 L, 0 A 0.002 0.001 0.008 0.015 L 1.203
Me 2 SO 0.038 0.024 0.053 0.010 L 1.799
2 L, 2 A 0.026 0.013 0.036 0.027 L 1.485
"0.8 "1.8 "1.7 "0.8 A 96.6
0.9 0.1 1.2 0.7 A 106.7
Table 7.2 Calculated dihedral angles and errors (degrees)/errors) and experimental dihedral
angles, for eight molecules. The errors are calculated value"experimental value. The basis set
is 6-31G*. Calculations are by the author
Molecule B3LYP M06 TPSS MP2 Exp
HOOH 119.3/0.2 116.1/"3.0 119.6/0.5 121.2/2.1 119.1a
FOOF 87.2/"0.3 86.0/"1.5 87.8/0.3 85.8/"1.7 87.5b
FCH 2 CH 2 F 68.3/"4.7
(FCCF) 69.8/"3.2 69.6/"3.4 69.0/"4.0 73 b
FCH 2 CH 2 OH
(FCCO) 63.3/"0.7 61.7/"2.3 62.4/"1.6 60.1/"3.9 64.0c
(HOCC) 62.7/8.1 60.5/5.9 63.0/8.4 54.1/"0.5 54.6c
ClCH 2 CH 2 OH
(ClCCO) 61.2/"2.0 60.2/"3.0 60.2/"3.0 65.0/1.8 63.2b
(HOCC) 60.0/1.6 57.4/"1.0 60.5/2.1 64.3/5.9 58.4b
ClCH 2 CH 2 F
(ClCCF) 66.7/"1.3 65.7/"2.3 66.2/"1.8 65.9/"2.1 68 b
HSSH 90.7/0.1 90.7/0.1 90.8/0.2 90.4/"0.2 90.6a
FSSF 89.1/1.2 89.7/1.8 89.3/1.4 88.9/1.0 87.9b
a[ 69 ], pp. 151, 152.
bM. D. Harmony, V. W. Laurie, R. L. Kuczkowski, R. H. Schwenderman, A. Ramsay, F. J. Lovas,
W. H. Lafferty, A. G. Makai (1979) Molecular Structures of Gas-Phase Polyatomic Molecules
determined by Spectroscopic Methods. J. Phys. Chem. Ref. Data, 8, 619–721.
cJ. Huang and K. Hedberg (1989) J. Am. Chem. Soc., 111 , 6909.
7.3 Applications of Density Functional Theory 471