Table 9.54: Comparison of Calculated and Observed Geometries for MNDO, AM1, and PM3 (contd.)

Empirical

Chemical Name

Geometric

Exp.

Errors

 

Formula

 

Variable

 

PM3

MNDO

AM1

Ref.

C6H6

Benzene

CC

1.399

-0.008

0.008

-0.004

r

 

 

CH

1.084

0.011

0.006

0.016

 

C6H6

Fulvene

C3C4

1.476

-0.005

0.001

0.000

s

 

 

C2C3

1.355

0.000

0.011

0.008

 

 

 

C1C2

1.470

0.008

0.021

0.013

 

 

 

C1C6

1.349

-0.018

-0.004

-0.017

 

C6H10

Cyclohexene

C1C2

1.335

-0.001

0.011

0.002

t

 

 

C2C3

1.504

-0.017

0.000

-0.020

 

 

 

C3C4

1.515

0.006

0.026

0.002

 

 

 

C4C5

1.550

-0.031

-0.011

-0.036

 

 

 

C5C4C2C1

21.8

6.0

-0.5

5.4

 

C6H12

Cyclohexane

CC

1.536

-0.015

0.005

-0.021

u

 

 

CCC

111.4

-0.4

3.3

0.0

 

 

 

CCCC

46.3

9.7

-0.6

8.7

 

H2O

Water

OH

0.957

-0.006

-0.014

0.004

b

 

 

HOH

104.5

3.2

2.3

-1.0

 

CO

Carbon monoxide

CO

1.128

0.007

0.035

0.043

v

CH2O

Formaldehyde

CO

1.208

-0.006

0.009

0.019

w

 

 

CH

1.116

-0.025

-0.010

-0.006

 

 

 

HCO

121.7

0.1

1.8

0.5

 

CH4O

Methanol

CO

1.425

-0.030

-0.034

-0.014

x

 

 

CH

1.094

0.003

0.025

0.025

 

 

 

HCO

108.5

3.6

3.8

2.4

 

 

 

OH

0.945

0.004

0.002

0.019

 

 

 

COH

107.0

0.5

4.6

0.2

 

C2H2O

Ketene

CO

1.161

0.014

0.023

0.032

y

 

 

CC

1.314

-0.006

0.005

-0.007

 

 

 

CH

1.083

0.001

0.002

0.012

 

 

 

HCC

118.7

3.3

3.0

2.7

 

C2H4O

Acetaldehyde

C1-C2

1.501

-0.002

0.016

-0.011

z

 

 

C2-O

1.210

0.000

0.011

0.022

 

 

 

O-C2-C1

123.9

-0.6

1.1

-0.4

 

 

 

C2-H

1.114

-0.012

-0.002

0.000

 

 

 

C1-C2-H

117.5

-0.7

-3.5

-2.2

 

C2H6O

Dimethyl ether

CC

1.410

-0.004

-0.014

0.007

aa

 

 

COC

111.3

2.8

8.7

1.6

 

C3H4O

Acrolein

C3C2

1.335

-0.005

0.008

-0.001

bb

 

 

C2C1

1.478

0.001

0.007

-0.010

 

 

 

CCC

121.0

2.6

6.3

2.2

 

 

 

CO

1.208

0.003

0.016

0.026

 

 

 

OCC

124.0

0.0

1.5

0.1

 

C3H6O

Acetone

C=O

1.222

-0.006

0.005

0.013

cc

 

 

C-C

1.507

-0.002

0.020

-0.012

 

 

 

C-C=O

121.4

0.9

-0.1

0.9

 

C4H4O

Furan

CO

1.362

0.016

0.005

0.033

dd

 

 

CCO

106.6

0.3

1.0

0.0

 

 

 

C3C2

1.361

0.012

0.029

0.019

 

 

 

CCC

110.7

-0.5

-0.4

-0.6

 

 

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