Computational Chemistry

Table 5.7

(continued)

C–H

O–H, N–H, S–H

C–C

C–O, N, F, Cl, S

AnglesCH

CHCH 2

3

(CCC)

0.4/0.9/0.2MeCl (HCH)0.8/0.5/0.0H

S (HSH) 2

2.1/2.3/1.2MeSH (CSH)1.1/1.4/0.3Me2SO (CSC)0.0/1.1/

#

0.8

(CSO)1.1/0.0/1.7

0 þ

, 13

#

, none 0

4 þ

,4

#

, none 0

5 þ

,4

#

, none 0

4 þ

,4

#

, one 0

10

þ

,7

#

, one 0

0 þ

, 13

#

, none 0

0 þ

,8

#

, none 0

4 þ

,4

#

, one 0

1 þ

,8

#

, none 0

11

þ

,5

#

, two 0

4 þ

,7

#

, two 0

8 þ

,0

#

, none 0

5 þ

,3

#

, one 0

6 þ

,3

#

, none 0

6 þ

, 11

#

, one 0

Mean of 13:

Mean of 8:

Mean of 9:

Mean of 9:

Mean of 18:

0.015/0.012/0.004

0.007/0.014/0.008

0.012/0.010/0.007

0.012/0.015,0.009

1.3/1.0/0.7

Errors are given as HF/3–21G

(*)

/HF/6–31G*/MP2/6–31G*. In some cases (e.g. MeOH) errors for two bonds are given, on one line and on the line below. A

minus sign means that the calculated value is less than the experimental. The numbers of positive, negative, and zero deviations from experiment aresummarized at the bottom of each column. The averages at the bottom of each column are arithmetic means of the absolute values of the errors.

286 5 Ab initio Calculations