|
Table 9.70: Comparison of Calculated
and Observed Geometries for MNDO, AM1, and PM3 (contd.) |
|||||||
|
Empirical |
Chemical Name |
Geometric |
Exp. |
Errors |
|
||
|
Formula |
|
Variable |
|
PM3 |
MNDO |
AM1 |
Ref. |
|
SnBr2 |
Tin
dibromide |
Sn-Br |
2.512 |
-0.108 |
-0.149 |
|
yyy |
|
|
|
Br-Sn-Br |
100.0 |
2.5 |
4.2 |
|
|
|
SnBr4 |
Tin
tetrabromide |
Sn-Br |
2.440 |
0.000 |
-0.055 |
|
M |
|
SnH3I |
Tin
iodide trihydride |
Sn-I |
2.674 |
-0.051 |
-0.139 |
|
xxx |
|
C3SnH9I |
Trimethyltin
iodide |
Sn-I |
2.720 |
-0.052 |
-0.168 |
|
L |
|
SnI2 |
Tin diiodide |
Sn-I |
2.706 |
-0.062 |
-0.210 |
|
yyy |
|
|
|
I-Sn-I |
103.8 |
5.7 |
3.3 |
|
|
|
PbH |
Lead hydride |
Pb-H |
1.839 |
-0.110 |
-0.181 |
|
a |
|
C4PbH12 |
Tetramethyllead |
Pb-C |
2.240 |
-0.054 |
-0.069 |
|
N |
|
|
|
C-H |
1.080 |
0.013 |
0.022 |
|
|
|
|
|
H-C-Pb |
104.6 |
6.0 |
4.5 |
|
|
|
PbO |
Lead oxide |
Pb-O |
1.920 |
0.016 |
-0.038 |
|
O |
|
PbS |
Lead sulfide |
Pb-S |
2.290 |
-0.138 |
-0.179 |
|
O |
|
PbF |
Lead fluoride |
Pb-F |
2.058 |
-0.030 |
-0.063 |
|
a |
|
PbF2 |
Lead difluoride |
Pb-F |
2.033 |
-0.007 |
-0.038 |
|
P |
|
|
|
F-Pb-F |
97.2 |
-8.3 |
-5.8 |
|
|
|
PbCl |
Lead chloride |
Pb-Cl |
2.180 |
0.203 |
0.198 |
|
a |
|
PbCl2 |
Lead dichloride |
Pb-Cl |
2.444 |
0.014 |
-0.064 |
|
Q |
|
|
|
Cl-Pb-Cl |
98.3 |
1.3 |
2.5 |
|
|
|
PbCl4 |
Lead tetrachloride |
Pb-Cl |
2.430 |
-0.154 |
-0.049 |
|
a |
|
PbBr |
Lead bromide |
Pb-Br |
2.546 |
0.017 |
-0.080 |
|
a |
|
PbBr2 |
Lead dibromide |
Pb-Br |
2.597 |
-0.032 |
-0.127 |
|
P |
|
|
|
Br-Pb-Br |
99.2 |
3.4 |
2.7 |
|
|
|
PbI |
Lead iodide |
Pb-I |
2.736 |
0.037 |
-0.155 |
|
a |
|
PbI2 |
Lead diiodide |
Pb-I |
2.804 |
-0.026 |
-0.206 |
|
P |
|
|
|
I-Pb-I |
99.7 |
8.2 |
4.4 |
|
|
|
C6Pb2H18 |
Hexamethyldiplumbane |
Pb-Pb |
2.880 |
-0.012 |
-0.110 |
|
R |
|
|
|
Pb-C |
2.250 |
-0.050 |
-0.073 |
|
|
|
|
|
Pb-Pb-C |
109.5 |
2.8 |
2.2 |
|
|
|
H3P |
Phosphine |
PH |
1.420 |
-0.096 |
-0.080 |
-0.057 |
a |
|
|
|
HPH |
93.8 |
3.3 |
2.3 |
2.6 |
|
|
CP |
Carbon phosphide |
CP |
1.562 |
-0.173 |
-0.145 |
-0.029 |
a |
|
CHP |
Methinophosphide |
CP |
1.542 |
-0.133 |
-0.114 |
-0.132 |
a |
|
|
|
HC |
1.067 |
0.001 |
-0.010 |
-0.003 |
|
|
CH5P |
Methylphosphine |
CP |
1.858 |
0.007 |
-0.108 |
-0.132 |
ss |
|
|
|
PH |
1.423 |
-0.087 |
-0.080 |
-0.059 |
|
|
|
|
HPC |
97.5 |
2.5 |
3.3 |
2.5 |
|
|
|
|
HPH |
93.4 |
3.5 |
2.6 |
2.8 |
|
|
C3H9P |
Trimethylphosphine |
CP |
1.843 |
0.029 |
-0.081 |
-0.118 |
ss |
|
|
|
CPC |
98.9 |
1.7 |
7.9 |
3.2 |
|
|
C5H5P |
Phosphole (?) |
C1C2 |
1.384 |
-0.006 |
0.013 |
-0.005 |
ss |
|
|
|
CP |
1.733 |
-0.042 |
-0.092 |
-0.133 |
|
|
|
|
C2C3 |
1.413 |
-0.034 |
-0.016 |
-0.034 |
|
|
PO |
Phosphorus oxide |
PO |
1.476 |
-0.018 |
-0.053 |
-0.039 |
a |
|
NP |
Phosphorus nitride |
PN |
1.491 |
-0.077 |
-0.093 |
-0.109 |
a |
|
CH2PF |
CH2=P-F |
P-F |
1.598 |
-0.030 |
-0.049 |
-0.052 |
S |
|
|
|
C=P |
1.644 |
-0.071 |
-0.064 |
-0.106 |
|
|
|
|
|
|
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