Compare vibrational frequencies for two calculations
for C6H4 (Benzyne)
A =
HF/6-31G*
B =
MP2/6-31G*
scale factors=0.8985, 0.943
|
symmetry |
|
frequency (cm-1) |
|
reduced mass (amu) |
|
IR Intensity (km mol-1) |
mode number |
A |
B |
|
A |
B |
diff. |
ratio |
|
A |
B |
diff. |
ratio |
|
A |
B |
diff. |
ratio |
1 |
A1 |
A1 |
|
3063 |
3070 |
-7.6 |
0.998 |
|
1.096 |
1.097 |
-0.001 |
0.999 |
|
5.90 |
4.86 |
1.214 |
2 |
A1 |
A1 |
|
3029 |
3049 |
-19.8 |
0.994 |
|
1.093 |
1.092 |
0.000 |
1.000 |
|
15.80 |
3.19 |
4.962 |
3 |
A1 |
A1 |
|
1987 |
1844 |
142.9 |
1.077 |
|
11.229 |
11.249 |
-0.021 |
0.998 |
|
0.04 |
3.26 |
0.013 |
4 |
A1 |
A1 |
|
1447 |
1436 |
11.4 |
1.008 |
|
2.215 |
3.335 |
-1.120
0.664 |
|
0.15 |
0.19 |
0.762 |
5 |
A1 |
A1 |
|
1260 |
1324 |
-63.3 |
0.952 |
|
1.822 |
2.504 |
-0.681
0.728 |
|
0.42 |
1.24 |
0.335 |
6 |
A1 |
A1 |
|
1118 |
1133 |
-14.9 |
0.987 |
|
1.474 |
1.089 |
0.385
1.353 |
|
0.64 |
0.78 |
0.823 |
7 |
A1 |
A1 |
|
978 |
1022 |
-43.8 |
0.957 |
|
4.912 |
3.269 |
1.643
1.503 |
|
30.13 |
20.32 |
1.483 |
8 |
A1 |
A1 |
|
967 |
963 |
3.9 |
1.004 |
|
2.491 |
2.778 |
-0.287
0.897 |
|
4.77 |
2.31 |
2.070 |
9 |
A1 |
A1 |
|
603 |
580 |
22.9 |
1.039 |
|
7.287 |
7.251 |
0.036 |
1.005 |
|
0.77 |
0.09 |
8.742 |
10 |
A2 |
A2 |
|
988 |
838 |
150.6 |
1.180 |
|
1.336 |
1.092 |
0.244
1.223 |
|
0.00 |
0.00 |
|
11 |
A2 |
A2 |
|
872 |
802 |
70.5 |
1.088 |
|
1.259 |
1.268 |
-0.010 |
0.992 |
|
0.00 |
0.00 |
|
12 |
A2 |
A2 |
|
569 |
520 |
48.8 |
1.094 |
|
2.889 |
9.535 |
-6.646
0.303 |
|
0.00 |
0.00 |
|
scaled by |
|
|
0.8985 |
0.943 |
See section III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.