Computational Chemistry

Table 6.1

(continued)

a"

aexp

Bond length errors,

r"

rexp

,A

̊

Bond angle errors

C–H

O–H, N–H, S–H

C–C

C–O, N, F, Cl, S

Angles

0.021/0.004/

"

0.001

CH

CH 3

CH 2

3

(CCC)

"

0.6/

"

0.7/

"

0.1

CH

CHCH 2

3

(CCC)

0.0/

"

0.9/0.2

MeCl (HCH)0.6/

"

1.0/0.0

H

S (HSH) 2

3.4/1.2/1.2MeSH (CSH)3.1/3.5/0.3Me2SO (CSC)3.1/2.8/

"

0.8

(CSO)"

1.0/

"

2.2/0.7

12

þ

,1

"

, none 0

4 þ

,4

"

, none 0

1+/8

"

, none 0

4 þ

,5

"

, none 0

8 þ

,9

"

, one 0

8 þ

,4

"

, one 0

0 þ

,8

"

, none 0

1 þ

,8

"

, none 0

2 þ

,7

"

, none 0

6 þ

, 12

"

, 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:

0.017/0.005/0.004

0.010/0.022/0.008

0.018/0.016/0.008

0.028/0.013/0.009

1.9/1.8/0.7

416 6 Semiempirical Calculations