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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 CH3CONH2 (Acetamide)
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 |
|
3563 |
3540 |
23.2 |
1.007 |
|
1.105 |
1.104 |
0.002 |
1.002 |
|
51.44 |
40.22 |
1.279 |
| 2 |
A |
A |
|
3448 |
3414 |
33.8 |
1.010 |
|
1.047 |
1.046 |
0.001 |
1.001 |
|
50.18 |
42.18 |
1.189 |
| 3 |
A |
A |
|
2997 |
3062 |
-65.2 |
0.979 |
|
1.102 |
1.103 |
-0.001 |
0.999 |
|
10.54 |
3.54 |
2.978 |
| 4 |
A |
A |
|
2943 |
3015 |
-72.1 |
0.976 |
|
1.101 |
1.102 |
-0.001 |
0.999 |
|
21.14 |
8.35 |
2.530 |
| 5 |
A |
A |
|
2889 |
2938 |
-48.4 |
0.984 |
|
1.041 |
1.038 |
0.003 |
1.003 |
|
8.94 |
4.83 |
1.852 |
| 6 |
A |
A |
|
1786 |
1722 |
64.6 |
1.037 |
|
9.127 |
8.001 |
1.126
1.141 |
|
439.78 |
251.69 |
1.747 |
| 7 |
A |
A |
|
1616 |
1572 |
44.2 |
1.028 |
|
1.226 |
1.250 |
-0.024 |
0.981 |
|
120.42 |
99.40 |
1.211 |
| 8 |
A |
A |
|
1464 |
1458 |
5.9 |
1.004 |
|
1.052 |
1.048 |
0.004 |
1.004 |
|
7.29 |
9.53 |
0.765 |
| 9 |
A |
A |
|
1453 |
1452 |
0.5 |
1.000 |
|
1.065 |
1.058 |
0.007 |
1.007 |
|
8.15 |
11.50 |
0.709 |
| 10 |
A |
A |
|
1404 |
1376 |
28.1 |
1.020 |
|
1.516 |
1.654 |
-0.138
0.917 |
|
72.26 |
83.78 |
0.862 |
| 11 |
A |
A |
|
1315 |
1308 |
7.6 |
1.006 |
|
2.352 |
2.121 |
0.231
1.109 |
|
149.17 |
91.50 |
1.630 |
| 12 |
A |
A |
|
1116 |
1091 |
25.0 |
1.023 |
|
1.658 |
1.636 |
0.022 |
1.014 |
|
0.86 |
0.34 |
2.532 |
| 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.