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Computational Chemistry Comparison and Benchmark DataBase
Release 18 (October 2016) 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 C4H4N (pyrrolide radical)
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 |
|
3096 |
3126 |
-29.8 |
0.990 |
|
1.108 |
1.107 |
0.001 |
1.001 |
|
3.08 |
0.46 |
6.723 |
| 2 |
A1 |
A1 |
|
3065 |
3092 |
-26.7 |
0.991 |
|
1.095 |
1.097 |
-0.002 |
0.998 |
|
6.77 |
1.01 |
6.717 |
| 3 |
A1 |
A1 |
|
1548 |
1523 |
24.9 |
1.016 |
|
4.253 |
3.565 |
0.689
1.193 |
|
0.22 |
11.42 |
0.019 |
| 4 |
A1 |
A1 |
|
1426 |
1394 |
32.0 |
1.023 |
|
3.013 |
4.843 |
-1.829
0.622 |
|
22.98 |
28.80 |
0.798 |
| 5 |
A1 |
A1 |
|
1145 |
1204 |
-58.2 |
0.952 |
|
1.916 |
2.415 |
-0.499
0.793 |
|
0.29 |
12.40 |
0.024 |
| 6 |
A1 |
A1 |
|
1067 |
1067 |
-0.8 |
0.999 |
|
1.380 |
1.759 |
-0.379
0.785 |
|
28.78 |
40.46 |
0.711 |
| 7 |
A1 |
A1 |
|
985 |
1039 |
-53.8 |
0.948 |
|
2.331 |
1.354 |
0.977
1.722 |
|
1.40 |
3.41 |
0.410 |
| 8 |
A1 |
A1 |
|
848 |
848 |
-0.3 |
1.000 |
|
5.587 |
4.671 |
0.916
1.196 |
|
13.15 |
12.72 |
1.033 |
| 9 |
A2 |
A2 |
|
940 |
836 |
103.7 |
1.124 |
|
1.331 |
1.522 |
-0.191
0.874 |
|
0.00 |
0.00 |
|
| 10 |
A2 |
A2 |
|
783 |
778 |
4.6 |
1.006 |
|
1.540 |
1.182 |
0.358
1.303 |
|
0.00 |
0.00 |
|
| 11 |
A2 |
A2 |
|
502 |
470 |
31.6 |
1.067 |
|
2.245 |
2.923 |
-0.678
0.768 |
|
0.00 |
0.00 |
|
| 12 |
B1 |
B1 |
|
794 |
833 |
-38.3 |
0.954 |
|
1.589 |
1.770 |
-0.181
0.898 |
|
12.78 |
0.09 |
141.669 |
| 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.