|
Table 9.69: Comparison of Calculated
and Observed Geometries for MNDO, AM1, and PM3 (contd.) |
|||||||
|
Empirical |
Chemical Name |
Geometric |
Exp. |
Errors |
|
||
|
Formula |
|
Variable |
|
PM3 |
MNDO |
AM1 |
Ref. |
|
GeBr2 |
Germanium
dibromide |
Ge-Br |
2.337 |
-0.015 |
-0.016 |
-0.157 |
D |
|
|
|
Br-Ge-Br |
101.2 |
11.3 |
4.2 |
78.7 |
|
|
CGeH3Br3 |
Tribromomethylgermane |
Ge-C |
1.889 |
0.047 |
0.036 |
0.133 |
iii |
|
|
|
Ge-Br |
2.276 |
0.056 |
0.075 |
-0.010 |
|
|
|
|
C-Ge-Br |
111.6 |
-1.0 |
-1.4 |
-5.8 |
|
|
|
|
C-H |
1.120 |
-0.028 |
-0.014 |
-0.015 |
|
|
GeBr4 |
Germanium
tetrabromide |
Ge-Br |
2.272 |
0.041 |
0.067 |
-0.003 |
E |
|
GeH3I |
Iodogermane |
Ge-I |
2.508 |
-0.036 |
0.023 |
-0.075 |
xxx |
|
GeI4 |
Germanium tetraiodide |
Ge-I |
2.500 |
-0.032 |
-0.003 |
-0.090 |
ooo |
|
GeH6Si |
Germylsilane |
Ge-Si |
2.357 |
0.047 |
-0.017 |
0.002 |
xxx |
|
|
|
Ge-H |
1.529 |
-0.031 |
-0.047 |
0.020 |
|
|
|
|
Si-H |
1.483 |
0.005 |
-0.104 |
-0.025 |
|
|
Ge2H6 |
Digermane |
GeGe |
2.403 |
-0.010 |
0.121 |
-0.037 |
ss |
|
|
|
GeH |
1.541 |
-0.038 |
-0.059 |
0.007 |
|
|
|
|
HGeH |
106.4 |
4.0 |
1.4 |
2.0 |
|
|
C6Ge2H18O |
Bis(trimethylgermanium) oxide |
Ge-O |
1.770 |
0.016 |
-0.016 |
0.079 |
F |
|
|
|
Ge-O-Ge |
141.0 |
-15.8 |
38.9 |
-19.4 |
|
|
|
|
Ge-C |
1.980 |
-0.005 |
-0.038 |
-0.011 |
|
|
SnH4 |
Tin tetrahydride (stannane) |
Sn-H |
1.701 |
0.000 |
-0.115 |
|
G |
|
CSnH6 |
Methyltin trihydride |
Sn-C |
2.140 |
0.047 |
-0.083 |
|
iii |
|
|
|
Sn-H |
1.708 |
-0.007 |
-0.122 |
|
|
|
|
|
H-Sn-C |
109.4 |
0.7 |
1.2 |
|
|
|
C2SnH8 |
Dimethyltin dihydride |
Sn-H |
1.680 |
0.019 |
-0.092 |
|
H |
|
|
|
Sn-C |
2.150 |
0.027 |
-0.091 |
|
|
|
|
|
H-Sn-C |
108.0 |
1.8 |
1.4 |
|
|
|
|
|
C-Sn-C |
104.8 |
4.5 |
7.6 |
|
|
|
C3SnH10 |
Trimethyltin hydride |
Sn-H |
1.705 |
-0.008 |
-0.117 |
|
I |
|
|
|
Sn-C |
2.147 |
0.018 |
-0.086 |
|
|
|
|
|
H-Sn-C |
111.5 |
-1.8 |
-3.6 |
|
|
|
C4SnH12 |
Tetramethyltin |
Sn-C |
2.134 |
0.014 |
-0.071 |
|
J |
|
SnO |
Tin oxide |
SnO |
1.833 |
0.006 |
-0.084 |
|
ppp |
|
SnS |
Tin sulfide |
SnS |
2.209 |
-0.071 |
-0.208 |
|
ppp |
|
SnH3Cl |
Tin chloride trihydride |
Sn-Cl |
2.327 |
0.069 |
-0.018 |
|
xxx |
|
SnCl2 |
Tin dichloride |
Sn-Cl |
2.346 |
-0.006 |
-0.075 |
|
yyy |
|
|
|
Cl-Sn-Cl |
99.0 |
-0.1 |
3.5 |
|
|
|
C2SnH6Cl2 |
Dimethyltin dichloride |
Sn-Cl |
2.327 |
0.037 |
-0.020 |
|
H |
|
|
|
Cl-Sn-Cl |
106.2 |
-0.3 |
-2.1 |
|
|
|
|
|
Sn-C |
2.109 |
0.000 |
-0.034 |
|
|
|
|
|
S-Sn-Cl |
108.5 |
-0.2 |
-0.9 |
|
|
|
SnCl4 |
Tin tetrachloride |
Sn-Cl |
2.280 |
0.075 |
0.004 |
|
K |
|
SnH3Br |
Tin bromide trihydride |
Sn-Br |
2.469 |
-0.016 |
-0.068 |
|
ss |
|
|
|
Sn-H |
1.767 |
-0.075 |
-0.178 |
|
|
|
|
|
H-Sn-H |
112.8 |
1.2 |
-0.4 |
|
|
|
C3SnH9Br |
Trimethyltin bromide |
Sn-Br |
2.490 |
-0.039 |
-0.074 |
|
L |
|
|
|
Sn-C |
2.170 |
-0.056 |
-0.105 |
|
|
|
|
|
|
|
|
|
|
|