Table 9.75: Comparison of Calculated
and Observed Geometries for MNDO, AM1, and PM3 (contd.) |
|||||||
Empirical |
Chemical Name |
Geometric |
Exp. |
Errors |
|
||
Formula |
|
Variable |
|
PM3 |
MNDO |
AM1 |
Ref. |
SeF6 |
Selenium
hexafluoride |
SeF |
1.685 |
0.005 |
|
|
HH |
C2SeF6 |
Diperfluoromethyl
selenide |
Se-C |
1.960 |
0.047 |
|
|
ooo |
|
|
C-Se-C |
104.0 |
-2.8 |
|
|
|
SeCl2 |
Selenium
dichloride |
Se-Cl |
2.157 |
0.007 |
|
|
iii |
|
|
Cl-Se-Cl |
99.6 |
0.0 |
|
|
|
SeOCl2 |
Selenyl chloride |
Se=O |
1.614 |
0.020 |
|
|
iii |
|
|
Se-Cl |
2.205 |
-0.005 |
|
|
|
|
|
O=Se-Cl |
106.0 |
-3.0 |
|
|
|
|
|
Cl-Se-Cl |
96.9 |
1.2 |
|
|
|
In2Se |
Indium(I) selenide |
In-Se |
2.650 |
-0.070 |
|
|
iii |
|
|
In-Se-In |
113.0 |
66.3 |
|
|
|
SeSi |
Silicon selenide |
Se-Si |
2.058 |
-0.084 |
|
|
xxx |
SeH6Si2 |
Disilyl selenide |
Se-Si |
2.270 |
0.123 |
|
|
ooo |
|
|
Si-Se-Si |
97.0 |
-0.1 |
|
|
|
GeSe |
Germanium
selenide |
Ge-Se |
2.135 |
-0.208 |
|
|
xxx |
SnSe |
Tin
selenide |
Sn-Se |
2.326 |
-0.002 |
|
|
xxx |
PbSe |
Lead
selenide |
Pb-Se |
2.402 |
-0.041 |
|
|
xxx |
SeHPF2 |
Difluorophosphine
selenide |
P=Se |
2.026 |
0.062 |
|
|
iii |
|
|
P-F |
1.557 |
-0.006 |
|
|
|
|
|
Se=P-F |
116.8 |
-1.0 |
|
|
|
|
|
P-H |
1.422 |
-0.158 |
|
|
|
|
|
Se=P-H |
118.6 |
-0.3 |
|
|
|
|
|
F-P-F |
98.1 |
-4.3 |
|
|
|
C2Se2H6 |
Me-Se-Se-Me |
Se-C |
1.950 |
-0.005 |
|
|
ooo |
|
|
Se-Se |
2.330 |
0.040 |
|
|
|
|
|
Se-Se-C |
99.0 |
1.2 |
|
|
|
Se2OF10 |
Bis(pentafluoroselenium)oxide |
Se-O |
1.679 |
0.048 |
|
|
iii |
|
|
Se-O-Se |
142.4 |
-16.4 |
|
|
|
|
|
Se-F(eq) |
1.683 |
0.008 |
|
|
|
|
|
Se-F(ax) |
1.665 |
0.031 |
|
|
|
C7GeSe2H1 |
Tetramethyldiselenagermacyclohexane |
Se-C |
-10.8 |
-4.2 |
|
|
II |
|
|
Ge-Se |
108.7 |
2.8 |
|
|
|
|
|
Ge-Se-C |
116.3 |
-2.1 |
|
|
|
|
|
Se-Ge-Se |
-114.7 |
0.5 |
|
|
|
|
|
Ge-C' |
100.2 |
-0.4 |
|
|
|
|
|
Ge-C" |
119.2 |
-0.5 |
|
|
|
|
|
C'-Ge-C" |
-24.2 |
-4.5 |
|
|
|
TeH2 |
Hydrogen telluride |
Te-H |
1.658 |
0.017 |
|
|
JJ |
|
|
H-Te-H |
90.3 |
-2.0 |
|
|
|
TeO2 |
Tellurium
dioxide |
Te-O |
1.830 |
-0.128 |
|
|
iii |
CTeNOF5 |
Pentafluoro(isocyanato)tellurium |
Te-F |
1.826 |
-0.002 |
|
|
iii |
|
|
Te-N |
1.859 |
-0.045 |
|
|
|
|
|
Te-N=C |
126.5 |
53.6 |
|
|
|
TeF6 |
Tellurium hexafluoride |
TeF |
1.815 |
0.001 |
|
|
iii |
TeCl4 |
Tellurium
tetrachloride |
Te-Cl |
2.330 |
0.072 |
|
|
tt |
TeBr2 |
Tellurium
dibromide |
Te-Br |
2.510 |
0.000 |
|
|
ooo |
|
|
Br-Te-Br |
98.0 |
1.5 |
|
|
|
|
|
|
|
|
|
|