|
Table 9.59: Comparison of Calculated
and Observed Geometries for MNDO, AM1, and PM3 (contd.) |
|||||||
|
Empirical |
Chemical Name |
Geometric |
Exp. |
Errors |
|
||
|
Formula |
|
Variable |
|
PM3 |
MNDO |
AM1 |
Ref. |
|
CH3F |
Fluoromethane |
CH |
1.098 |
-0.006 |
0.019 |
0.023 |
eee |
|
|
|
CF |
1.382 |
-0.032 |
-0.033 |
-0.007 |
|
|
|
|
FCH |
108.5 |
1.2 |
0.8 |
1.0 |
|
|
C2HF |
Fluoroacetylene |
H-C |
1.053 |
0.012 |
-0.004 |
0.006 |
fff |
|
|
|
C-C |
1.198 |
-0.010 |
-0.005 |
-0.004 |
|
|
|
|
C-F |
1.279 |
0.020 |
-0.002 |
0.018 |
|
|
C2H3F |
Fluoroethylene |
CC |
1.333 |
0.000 |
0.018 |
0.007 |
ggg |
|
|
|
CH(g) |
1.076 |
0.017 |
0.023 |
0.028 |
|
|
|
|
CCH(g) |
127.7 |
-1.6 |
-4.7 |
-3.9 |
|
|
|
|
CH(t) |
1.085 |
0.000 |
0.002 |
0.011 |
|
|
|
|
CCH(t) |
123.9 |
-2.6 |
-3.0 |
-3.0 |
|
|
|
|
CH(c) |
1.090 |
-0.004 |
-0.003 |
0.006 |
|
|
|
|
CCH(c) |
121.4 |
2.3 |
3.1 |
1.5 |
|
|
|
|
CF |
1.348 |
-0.010 |
-0.024 |
0.003 |
|
|
|
|
FCC |
121.0 |
1.1 |
2.3 |
2.2 |
|
|
C3H3F |
Fluoroallene |
C1C2 |
1.301 |
0.009 |
0.019 |
0.012 |
hhh |
|
|
|
C1H |
1.083 |
0.011 |
0.016 |
0.022 |
|
|
|
|
HC1C2 |
124.3 |
0.5 |
-1.4 |
-1.4 |
|
|
|
|
C1F |
1.360 |
-0.020 |
-0.035 |
-0.007 |
|
|
|
|
FC1C2 |
121.9 |
0.4 |
1.0 |
1.8 |
|
|
|
|
C2C3 |
1.309 |
-0.015 |
-0.006 |
-0.014 |
|
|
|
|
C3H |
1.086 |
0.001 |
0.005 |
0.015 |
|
|
|
|
HC3C2 |
120.8 |
1.5 |
2.1 |
1.5 |
|
|
CNF |
Cyanogen fluoride |
CN |
1.159 |
0.000 |
0.001 |
0.006 |
fff |
|
|
|
CF |
1.262 |
0.035 |
0.011 |
0.045 |
|
|
NOF |
Nitrosyl fluoride |
NF |
1.520 |
-0.153 |
-0.215 |
-0.153 |
a |
|
|
|
NO |
1.130 |
0.032 |
0.031 |
0.018 |
|
|
|
|
FNO |
110.2 |
1.4 |
3.6 |
2.1 |
|
|
CH3SO3F |
Methyl fluorosulfate |
S=O |
1.410 |
-0.005 |
0.101 |
-0.051 |
iii |
|
|
|
O=S=O |
124.4 |
-0.6 |
-2.0 |
-0.5 |
|
|
|
|
S-F |
1.545 |
-0.009 |
0.064 |
-0.038 |
|
|
|
|
F-S=O |
106.8 |
1.6 |
0.4 |
2.3 |
|
|
|
|
S-O |
1.558 |
0.125 |
0.075 |
0.084 |
|
|
|
|
O-S=O |
109.5 |
0.5 |
0.3 |
-1.6 |
|
|
|
|
C-O |
1.420 |
-0.019 |
-0.017 |
-0.012 |
|
|
|
|
C-O-S |
116.5 |
7.1 |
9.5 |
7.1 |
|
|
F2 |
Fluorine |
FF |
1.412 |
-0.062 |
-0.146 |
0.015 |
a |
|
H2F2 |
Hydrogen fluoride dimer |
HF |
0.920 |
0.019 |
0.036 |
-0.093 |
a |
|
|
|
H'F |
1.870 |
-0.126 |
1.199 |
0.430 |
|
|
|
|
H'FH |
108.0 |
39.3 |
36.1 |
-18.3 |
|
|
CF2 |
Difluoromethylene |
CF |
1.300 |
-0.002 |
0.004 |
0.012 |
a |
|
|
|
FCF |
104.9 |
1.4 |
3.4 |
1.1 |
|
|
OF2 |
F2O |
OF |
1.412 |
-0.034 |
-0.131 |
-0.058 |
a |
|
|
|
FOF |
103.2 |
-2.2 |
5.9 |
-0.7 |
|
|
COF2 |
Carbonyl difluoride |
CO |
1.174 |
0.025 |
0.045 |
0.046 |
a |
|
|
|
CF |
1.312 |
0.010 |
0.004 |
0.016 |
|
|
|
|
FCO |
126.0 |
-1.4 |
-1.9 |
-1.5 |
|
|
|
|
|
|
|
|
|
|