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Computational Chemistry Comparison and Benchmark DataBase
Release 21 (August 2020) Standard Reference Database 101
National Institute of Standards and Technology
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You are here: Comparisons > Vibrations > Vibrations > 2 calculations
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Compare vibrational frequencies for two calculations
for C3H3N+ (acrylonitrile cation)
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 |
A' |
A' |
|
3120 |
3155 |
-34.7 |
0.989 |
|
1.125 |
1.125 |
0.000 |
1.000 |
|
30.97 |
34.90 |
0.887 |
| 2 |
A' |
A' |
|
3044 |
3065 |
-20.4 |
0.993 |
|
1.095 |
1.096 |
-0.001 |
0.999 |
|
31.79 |
40.52 |
0.785 |
| 3 |
A' |
A' |
|
3011 |
3035 |
-24.0 |
0.992 |
|
1.057 |
1.055 |
0.002 |
1.002 |
|
40.41 |
41.64 |
0.971 |
| 4 |
A' |
A' |
|
1862 |
2482 |
-619.4 |
0.750 |
|
11.941 |
12.491 |
-0.550
0.956 |
|
447.43 |
1645.56 |
0.272 |
| 5 |
A' |
A' |
|
1516 |
1490 |
26.0 |
1.017 |
|
1.864 |
2.045 |
-0.181
0.912 |
|
65.13 |
36.88 |
1.766 |
| 6 |
A' |
A' |
|
1407 |
1406 |
1.4 |
1.001 |
|
1.492 |
1.481 |
0.011 |
1.007 |
|
58.39 |
14.58 |
4.004 |
| 7 |
A' |
A' |
|
1234 |
1225 |
8.6 |
1.007 |
|
1.673 |
1.583 |
0.090 |
1.057 |
|
25.13 |
4.90 |
5.129 |
| 8 |
A' |
A' |
|
1088 |
1113 |
-24.5 |
0.978 |
|
1.635 |
1.799 |
-0.164
0.909 |
|
15.39 |
44.12 |
0.349 |
| 9 |
A' |
A' |
|
877 |
888 |
-11.3 |
0.987 |
|
2.387 |
2.113 |
0.274
1.130 |
|
53.96 |
81.85 |
0.659 |
| 10 |
A' |
A' |
|
536 |
591 |
-54.6 |
0.908 |
|
4.229 |
4.412 |
-0.183
0.959 |
|
14.68 |
28.28 |
0.519 |
| 11 |
A' |
A' |
|
206 |
221 |
-14.2 |
0.936 |
|
4.422 |
4.039 |
0.383
1.095 |
|
4.19 |
7.96 |
0.526 |
| 12 |
A" |
A" |
|
1077 |
1030 |
47.4 |
1.046 |
|
1.400 |
1.438 |
-0.038 |
0.974 |
|
13.00 |
17.48 |
0.744 |
| 13 |
A" |
A" |
|
856 |
845 |
10.8 |
1.013 |
|
1.283 |
1.388 |
-0.105
0.924 |
|
28.67 |
32.22 |
0.890 |
| 14 |
A" |
A" |
|
494 |
444 |
49.6 |
1.112 |
|
1.793 |
1.851 |
-0.058 |
0.969 |
|
1.81 |
0.23 |
7.687 |
| 15 |
A" |
A" |
|
266 |
275 |
-9.5 |
0.965 |
|
2.121 |
1.762 |
0.360
1.204 |
|
0.54 |
0.15 |
3.683 |
| 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.