|
Table 9.72: Comparison of Calculated
and Observed Geometries for MNDO, AM1, and PM3 (contd.) |
|||||||
|
Empirical |
Chemical Name |
Geometric |
Exp. |
Errors |
|
||
|
Formula |
|
Variable |
|
PM3 |
MNDO |
AM1 |
Ref. |
|
P4O10 |
Phosphorus pentoxide |
P-O |
1.600 |
0.090 |
0.006 |
0.004 |
a |
|
|
|
O-P-O |
101.0 |
-4.7 |
-3.1 |
14.2 |
|
|
AsH3 |
Arsine |
As-H |
1.513 |
0.007 |
|
|
T |
|
|
|
H-As-H |
92.1 |
2.1 |
|
|
|
|
C3AsN3 |
Arsenic tricyanide |
As-C |
1.900 |
-0.031 |
|
|
ooo |
|
|
|
C-As-C |
92.0 |
6.3 |
|
|
|
|
|
|
As-C-N |
171.0 |
4.9 |
|
|
|
|
AsF3 |
Arsenic trifluoride |
As-F |
1.706 |
0.000 |
|
|
ooo |
|
|
|
F-As-F |
96.2 |
-0.3 |
|
|
|
|
AsF5 |
Arsenic pentafluoride |
As-F(ax) |
1.711 |
-0.026 |
|
|
ss |
|
|
|
As-F(eq) |
1.656 |
0.005 |
|
|
|
|
C3AsF9 |
Triperfluoromethylarsine |
As-C |
2.053 |
0.028 |
|
|
ooo |
|
|
|
C-As-C |
100.0 |
-0.5 |
|
|
|
|
AsCl3 |
Arsenic trichloride |
As-Cl |
2.161 |
0.002 |
|
|
ooo |
|
|
|
Cl-As-Cl |
98.7 |
1.1 |
|
|
|
|
AsBr3 |
Arsenic tribromide |
As-Br |
2.323 |
-0.008 |
|
|
iii |
|
|
|
Br-As-Br |
99.8 |
0.5 |
|
|
|
|
AsI3 |
Arsenic triiodide |
As-I |
2.550 |
-0.041 |
|
|
ooo |
|
|
|
I-As-I |
100.2 |
4.6 |
|
|
|
|
AsH9Si3 |
Trisilylarsine |
As-Si |
2.353 |
0.018 |
|
|
iii |
|
|
|
Si-As-Si |
94.1 |
-3.3 |
|
|
|
|
|
|
Si-H |
1.470 |
0.024 |
|
|
|
|
C2ZnH6 |
Dimethylzinc |
Zn-C |
1.930 |
0.007 |
-0.046 |
-0.031 |
U |
|
|
|
C-Zn-C |
180.0 |
0.0 |
0.6 |
-0.1 |
|
|
C4ZnH10 |
Diethylzinc |
Zn-C |
1.950 |
0.017 |
-0.046 |
-0.022 |
U |
|
|
|
C-C-Zn |
114.5 |
-15.8 |
3.9 |
0.1 |
|
|
|
|
C-Zn-C |
180.0 |
0.2 |
0.1 |
0.0 |
|
|
C6ZnH8 |
Cyclopentadienylmethylzinc |
C-C |
1.438 |
-0.003 |
0.012 |
0.000 |
V |
|
|
|
C-Zn |
2.280 |
0.061 |
-0.023 |
0.078 |
|
|
|
|
Zn-C(H3) |
1.903 |
0.043 |
-0.025 |
-0.023 |
|
|
C6ZnH14 |
Di-n-propylzinc |
C-C-C |
113.6 |
-0.8 |
1.8 |
-1.7 |
U |
|
|
|
Zn-C |
1.952 |
0.021 |
-0.044 |
-0.020 |
|
|
|
|
Zn-C-C |
114.5 |
-13.6 |
3.8 |
0.6 |
|
|
|
|
C-Zn-C |
180.0 |
0.0 |
0.0 |
0.0 |
|
|
ZnF2 |
Zinc difluoride |
Zn-F |
1.742 |
-0.002 |
-0.062 |
0.006 |
yyy |
|
|
|
F-Zn-F |
180.0 |
0.0 |
0.1 |
0.0 |
|
|
ZnCl2 |
Zinc dichloride |
Zn-Cl |
2.062 |
0.002 |
0.053 |
0.005 |
yyy |
|
|
|
Cl-Zn-Cl |
180.0 |
0.0 |
0.0 |
0.0 |
|
|
ZnBr2 |
Zinc
dibromide |
Zn-Br |
2.204 |
-0.107 |
0.031 |
-0.093 |
yyy |
|
|
|
Br-Zn-Br |
180.0 |
0.0 |
0.0 |
0.0 |
|
|
ZnI2 |
Zinc diiodide |
Zn-I |
2.401 |
0.003 |
-0.019 |
-0.055 |
yyy |
|
|
|
I-Zn-I |
180.0 |
0.0 |
-0.1 |
0.0 |
|
|
C2CdH6 |
Dimethylcadmium |
Cd-C |
2.112 |
-0.077 |
|
|
xxx |
|
C4CdN4S4 |
Cd(NCS)3(SCN) (=) |
Cd-N |
2.240 |
-0.022 |
|
|
W |
|
|
|
Cd-S |
2.570 |
-0.001 |
|
|
|
|
CdF2 |
Cadmium difluoride |
Cd-F |
1.970 |
-0.004 |
|
|
ooo |
|
CdCl2 |
Cadmium dichloride |
Cd-Cl |
2.210 |
0.015 |
|
|
ooo |
|
|
|
|
|
|
|
|
|