|
Table 9.55: Comparison of Calculated
and Observed Geometries for MNDO, AM1, and PM3 (contd.) |
|||||||
|
Empirical |
Chemical Name |
Geometric |
Exp. |
Errors |
|
||
|
Formula |
|
Variable |
|
PM3 |
MNDO |
AM1 |
Ref. |
|
O2 |
Oxygen, triplet state |
OO |
1.216 |
-0.047 |
-0.082 |
-0.131 |
v |
|
H2O2 |
Hydrogen peroxide |
OO |
1.475 |
0.006 |
-0.180 |
-0.177 |
ee |
|
|
|
OH |
0.950 |
-0.005 |
0.011 |
0.034 |
|
|
|
|
HOO |
94.8 |
1.8 |
12.5 |
11.5 |
|
|
|
|
HOOH |
119.8 |
60.4 |
36.8 |
1.7 |
|
|
|
|
HOOH |
119.8 |
60.4 |
36.8 |
1.7 |
ee |
|
CO2 |
Carbon dioxide |
CO |
1.162 |
0.019 |
0.024 |
0.027 |
b |
|
CH2O2 |
Formic acid |
C=O |
1.202 |
0.009 |
0.025 |
0.028 |
ff |
|
|
|
C-O |
1.343 |
0.001 |
0.011 |
0.014 |
|
|
|
|
OCO |
124.9 |
-7.7 |
-4.3 |
-7.2 |
|
|
|
|
OH |
0.972 |
-0.019 |
-0.023 |
-0.001 |
|
|
|
|
HOC |
106.3 |
5.5 |
10.0 |
4.3 |
|
|
|
|
CH |
1.097 |
-0.002 |
0.008 |
0.006 |
|
|
|
|
HC-O |
124.1 |
6.3 |
2.6 |
6.0 |
|
|
C2H2O2 |
trans Glyoxal |
CO |
1.207 |
0.000 |
0.013 |
0.022 |
bb |
|
|
|
CC |
1.525 |
0.001 |
0.004 |
-0.016 |
|
|
|
|
CCO |
121.2 |
-0.7 |
0.8 |
-0.2 |
|
|
C2H4O2 |
Methyl formate |
C=O |
1.200 |
0.008 |
0.024 |
0.029 |
gg |
|
|
|
C-O |
1.334 |
0.022 |
0.023 |
0.028 |
|
|
|
|
O-C=O |
125.9 |
-5.3 |
-3.9 |
-6.7 |
|
|
|
|
O-CH3 |
1.437 |
-0.024 |
-0.033 |
-0.009 |
|
|
|
|
C-O-C |
114.8 |
4.8 |
10.8 |
2.5 |
|
|
C6H4O2 |
p-Benzoquinone |
C1C2 |
1.477 |
0.010 |
0.024 |
0.002 |
hh |
|
|
|
C2C3 |
1.322 |
0.013 |
0.027 |
0.016 |
|
|
|
|
CCC |
121.1 |
0.5 |
1.0 |
0.8 |
|
|
|
|
CO |
1.222 |
-0.005 |
0.004 |
0.014 |
|
|
O3 |
Ozone |
O-O |
1.198 |
0.025 |
-0.007 |
-0.038 |
b |
|
|
|
O-O-O |
114.9 |
-0.8 |
2.7 |
6.0 |
|
|
H3N |
Ammonia |
NH |
1.012 |
-0.013 |
-0.005 |
-0.014 |
a |
|
|
|
HNH |
106.7 |
1.4 |
-1.4 |
2.4 |
|
|
CN |
Cyanide (+) |
CN |
1.290 |
0.065 |
-0.149 |
-0.164 |
a |
|
CN |
Cyanide |
CN |
1.175 |
-0.018 |
-0.022 |
-0.027 |
a |
|
CHN |
Hydrogen cyanide |
CN |
1.154 |
0.002 |
0.006 |
0.006 |
ii |
|
|
|
CH |
1.063 |
0.007 |
-0.008 |
0.006 |
|
|
CH5N |
Methylamine |
CN |
1.474 |
-0.005 |
-0.014 |
-0.041 |
jj |
|
|
|
NH |
1.011 |
-0.012 |
-0.003 |
-0.010 |
|
|
|
|
HNC |
112.0 |
-2.2 |
-2.2 |
-0.9 |
|
|
|
|
HNH |
105.9 |
2.8 |
-0.3 |
3.0 |
|
|
C2H3N |
Acetonitrile |
CC |
1.458 |
-0.018 |
-0.006 |
-0.019 |
kk |
|
|
|
CH |
1.104 |
-0.006 |
0.006 |
0.016 |
|
|
|
|
HCC |
109.5 |
0.9 |
1.1 |
0.6 |
|
|
|
|
CN |
1.157 |
0.002 |
0.005 |
0.006 |
|
|
C2H3N |
Methyl isocyanide |
CN- |
1.424 |
0.009 |
0.000 |
-0.029 |
kk |
|
|
|
CH |
1.101 |
-0.004 |
0.014 |
0.024 |
|
|
|
|
HCN |
109.1 |
0.6 |
1.1 |
1.0 |
|
|
|
|
-CN |
1.166 |
0.015 |
0.025 |
0.015 |
|
|
|
|
|
|
|
|
|
|