|
Table 9.63: Comparison of Calculated
and Observed Geometries for MNDO, AM1, and PM3 (contd.) |
|||||||
|
Empirical |
Chemical Name |
Geometric |
Exp. |
Errors |
|
||
|
Formula |
|
Variable |
|
PM3 |
MNDO |
AM1 |
Ref. |
|
C2H3OBr |
Acetyl bromide |
CC |
1.516 |
-0.039 |
-0.001 |
-0.026 |
ss |
|
|
|
CBr |
1.973 |
-0.007 |
-0.087 |
-0.026 |
|
|
|
|
BrCC |
111.0 |
-4.7 |
2.0 |
2.3 |
|
|
|
|
CO |
1.183 |
0.002 |
0.026 |
0.042 |
|
|
|
|
CCO |
127.1 |
7.2 |
0.2 |
-3.0 |
|
|
CNBr |
Cyanogen bromide |
BrC |
1.789 |
0.007 |
-0.046 |
-0.028 |
a |
|
|
|
CN |
1.158 |
-0.003 |
0.003 |
0.006 |
|
|
NOBr |
BrNO |
BrN |
2.140 |
-0.252 |
-0.271 |
-0.218 |
ss |
|
|
|
NO |
1.146 |
0.001 |
-0.007 |
-0.011 |
|
|
|
|
BrNO |
114.5 |
6.3 |
4.4 |
8.0 |
|
|
FBr |
BrF |
BrF |
1.756 |
0.018 |
-0.029 |
0.021 |
a |
|
F3Br |
Bromine trifluoride |
BrF |
1.721 |
0.065 |
0.036 |
0.087 |
a |
|
|
|
BrF' |
1.806 |
-0.020 |
-0.049 |
0.010 |
|
|
|
|
FBrF' |
86.2 |
33.8 |
33.8 |
-4.8 |
|
|
CF3Br |
Trifluorobromomethane |
CBr |
1.909 |
0.051 |
0.029 |
0.134 |
a |
|
|
|
CF |
1.328 |
0.007 |
0.019 |
0.039 |
|
|
|
|
FCBr |
110.3 |
0.5 |
0.8 |
3.4 |
|
|
F5Br |
Bromine pentafluoride |
BrF(ax) |
1.697 |
0.058 |
0.069 |
0.126 |
iii |
|
|
|
BrF(eq) |
1.768 |
0.006 |
0.003 |
0.031 |
|
|
SF5Br |
Sulfur bromide pentafluoride |
S-F(ax) |
1.520 |
0.019 |
0.125 |
0.022 |
iii |
|
|
|
S-F(eq) |
1.646 |
-0.105 |
0.020 |
-0.101 |
|
|
|
|
S-Br |
2.133 |
0.293 |
0.224 |
0.461 |
|
|
ClBr |
Bromine
chloride |
BrCl |
2.136 |
0.040 |
-0.056 |
-0.072 |
a |
|
CH2ClBr |
Bromochloromethane |
C-Cl |
1.768 |
-0.050 |
0.015 |
-0.035 |
sss |
|
|
|
C-Br |
1.930 |
0.009 |
-0.058 |
-0.014 |
|
|
|
|
Br-C-Cl |
112.3 |
-9.8 |
-0.7 |
1.6 |
|
|
|
|
C-H |
1.074 |
0.026 |
0.028 |
0.038 |
|
|
Br2 |
Bromine |
BrBr |
2.283 |
0.160 |
-0.115 |
-0.099 |
a |
|
CH2Br2 |
Dibromomethane |
CH |
1.079 |
0.015 |
0.023 |
0.031 |
ss |
|
|
|
HCH |
113.6 |
-2.4 |
-2.8 |
-3.5 |
|
|
|
|
CBr |
1.927 |
-0.015 |
-0.059 |
-0.025 |
|
|
|
|
BrCH |
106.5 |
6.0 |
2.1 |
1.7 |
|
|
C4O2Br2 |
1,2-Dibromocyclobutene-3,4-dione |
C=C2 |
1.356 |
-0.013 |
0.008 |
0.015 |
ttt |
|
|
|
C2-C3 |
1.518 |
-0.005 |
-0.001 |
0.000 |
|
|
|
|
C=C2-C3 |
94.4 |
0.1 |
-0.9 |
-1.2 |
|
|
|
|
C-Br |
1.831 |
-0.004 |
-0.044 |
-0.028 |
|
|
|
|
Br-C=C |
133.0 |
-0.1 |
2.4 |
2.5 |
|
|
|
|
C-O |
1.185 |
0.006 |
0.020 |
0.024 |
|
|
|
|
O-C3-C2 |
135.0 |
1.7 |
1.6 |
1.1 |
|
|
SOBr2 |
Thionyl bromide |
S=O |
1.449 |
-0.002 |
0.025 |
0.016 |
iii |
|
|
|
S-Br |
2.255 |
0.066 |
-0.120 |
-0.048 |
|
|
|
|
Br-S-O |
107.6 |
-4.2 |
0.5 |
3.4 |
|
|
|
|
Br-S-Br |
2.255 |
0.066 |
-0.120 |
-0.048 |
|
|
C2Br4 |
Tetrabromoethylene |
CC |
1.362 |
-0.065 |
-0.020 |
-0.018 |
ss |
|
|
|
CBr |
1.881 |
-0.043 |
-0.060 |
-0.024 |
|
|
|
|
BrCC |
122.4 |
6.2 |
1.3 |
0.0 |
|
|
SBr6 |
Sulfur hexabromide |
SBr |
2.190 |
0.238 |
0.052 |
0.108 |
ooo |
|
|
|
|
|
|
|
|
|