|
Table 9.73: Comparison of Calculated
and Observed Geometries for MNDO, AM1, and PM3 (contd.) |
|||||||
|
Empirical |
Chemical Name |
Geometric |
Exp. |
Errors |
|
||
|
Formula |
|
Variable |
|
PM3 |
MNDO |
AM1 |
Ref. |
|
CdBr2 |
Cadmium
dibromide |
Cd-Br |
2.394 |
-0.034 |
|
|
X |
|
CdI2 |
Cadmium
diiodide |
Cd-I |
2.550 |
0.038 |
|
|
ooo |
|
HgH |
Mercury hydride |
Hg-H |
1.740 |
-0.044 |
-0.190 |
-0.069 |
a |
|
HgO |
Mercury oxide |
Hg-O |
1.840 |
0.001 |
0.042 |
0.222 |
www |
|
C2HgH3N |
Methylmercuric cyanide |
Hg-CN |
2.082 |
-0.055 |
-0.148 |
-0.070 |
Y |
|
|
|
Hg-CH3 |
2.051 |
0.056 |
-0.069 |
-0.005 |
|
|
|
|
C-N |
1.141 |
0.016 |
0.030 |
0.026 |
|
|
HgF |
Mercury fluoride |
Hg-F |
1.890 |
0.010 |
-0.019 |
0.003 |
www |
|
HgF2 |
Mercury difluoride |
Hg-F |
1.960 |
-0.032 |
-0.082 |
-0.052 |
www |
|
C2HgF6 |
Ditrifluoromethyl mercury |
Hg-C |
2.101 |
-0.003 |
0.162 |
0.110 |
Z |
|
|
|
C-Hg-C |
180.0 |
0.0 |
0.3 |
0.2 |
|
|
HgCl |
Mercury chloride |
Hg-Cl |
2.230 |
-0.036 |
0.049 |
0.010 |
a |
|
CHgH3Cl |
Methylmercuric chloride |
Hg-C |
2.052 |
0.060 |
-0.070 |
-0.003 |
xxx |
|
|
|
Hg-Cl |
2.285 |
-0.031 |
0.006 |
-0.031 |
|
|
HgCl2 |
Mercury dichloride |
Hg-Cl |
2.252 |
-0.007 |
0.016 |
-0.013 |
AA |
|
HgBr |
Mercury bromide |
Hg-Br |
2.330 |
-0.116 |
0.038 |
-0.101 |
www |
|
CHgH3Br |
Methylmercuric bromide |
Hg-C |
2.062 |
0.028 |
-0.079 |
-0.012 |
iii |
|
|
|
Hg-Br |
2.405 |
-0.114 |
-0.021 |
-0.148 |
|
|
|
|
C-H |
1.095 |
-0.008 |
0.013 |
0.013 |
|
|
|
|
Hg-C-H |
109.6 |
-0.1 |
0.1 |
-1.8 |
|
|
HgBr2 |
Mercury dibromide |
Hg-Br |
2.440 |
-0.215 |
-0.077 |
-0.190 |
BB |
|
HgI |
Mercury iodide |
Hg-I |
2.490 |
10.156 |
-0.024 |
0.036 |
www |
|
CHgH3I |
Methylmercuric iodide |
Hg-C |
2.069 |
0.008 |
-0.082 |
-0.015 |
iii |
|
|
|
Hg-I |
2.588 |
-0.087 |
-0.109 |
-0.094 |
|
|
HgI2 |
Mercury diiodide |
Hg-I |
2.554 |
-0.080 |
-0.079 |
-0.058 |
CC |
|
SbH3 |
Stibine |
Sb-H |
1.707 |
-0.005 |
|
|
ooo |
|
|
|
H-Sb-H |
91.3 |
1.1 |
|
|
|
|
SbF5 |
Antimony
pentafluoride |
Sb-F(ax) |
2.430 |
-0.455 |
|
|
ooo |
|
|
|
Sb-F(eq) |
2.310 |
-0.348 |
|
|
|
|
C3SbF9 |
Triperfluoromethylstibine |
Sb-C |
2.202 |
0.007 |
|
|
ooo |
|
|
|
C-Sb-C |
100.0 |
-0.8 |
|
|
|
|
SbCl3 |
Antimony trichloride |
Sb-Cl |
2.323 |
-0.003 |
|
|
iii |
|
|
|
Cl-Sb-Cl |
97.1 |
-0.1 |
|
|
|
|
SbCl5 |
Antimony pentachloride |
Sb-Cl(ax) |
2.338 |
0.035 |
|
|
yyy |
|
|
|
Sb-Cl(eq) |
2.277 |
0.073 |
|
|
|
|
SbBr3 |
Antimony tribromide |
Sb-Br |
2.490 |
-0.019 |
|
|
ooo |
|
|
|
Br-Sb-Br |
98.0 |
0.4 |
|
|
|
|
SbH9Si3 |
Trisilylstibine |
Sb-Si |
2.555 |
-0.022 |
|
|
iii |
|
|
|
Si-Sb-Si |
89.0 |
5.8 |
|
|
|
|
|
|
Si-H |
1.470 |
0.018 |
|
|
|
|
Sb2 |
Antimony, dimer |
Sb-Sb |
2.590 |
-0.289 |
|
|
DD |
|
SeH2 |
Hydrogen
selenide |
SeH |
1.460 |
0.010 |
|
|
ooo |
|
|
|
HSeH |
91.0 |
2.6 |
|
|
|
|
CSe |
Selenium carbide |
Se-C |
1.676 |
-0.085 |
|
|
ppp |
|
CSeH4 |
Methylselenium hydride |
CSe |
1.959 |
-0.012 |
|
|
ss |
|
|
|
CH |
1.088 |
0.005 |
|
|
|
|
|
|
SeH |
1.473 |
-0.003 |
|
|
|
|
|
|
|
|
|
|
|
|