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 |
|
|
|
|
|
|
|
|