Computational Chemistry

Table 3.3

(continued)

C–H

Bond length errors,

r-r

exp

̊(A

)

Bond angle errors,

a-

aexp

O–H, N–H, S–H

C–C

C–O, N, F, Cl, S

AnglesCH

CH 3

CH 2

3

(CCC)

$

0.7/

$

0.1

CH

CHCH 2

3

(CCC)

$

0.1/0.2

MeCl (HCH)$

0.1/0.0

H

S (HSH) 2

1.3/1.2MeSH (CSH)0.1/0.3Me

SO (CSC) 2

$

0.8/

$

0.8

(CSO)0.8/0.70.8/0.7

3 þ

,8

$

, two 0

7 þ

,1

$

, none 0

2 þ

,7

$

, none 0

4 þ

,5

$

, none 0

7 þ

, 11

$

, none 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:

0.004/0.004

0.007/0.008

0.009/0.008

0.011/0.009

1.7/0.7

70 3 Molecular Mechanics