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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 CHD3 (methane-d3)
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 |
|
2949 |
3063 |
-113.2 |
0.963 |
|
1.085 |
1.103 |
-0.018 |
0.984 |
|
30.85 |
19.69 |
1.567 |
| 2 |
A1 |
A1 |
|
2070 |
2933 |
-862.9 |
0.706 |
|
2.067 |
1.008 |
1.060
2.051 |
|
3.18 |
0.00 |
|
| 3 |
A1 |
A1 |
|
1019 |
1333 |
-314.3 |
0.764 |
|
2.496 |
1.178 |
1.318
2.119 |
|
6.21 |
15.99 |
0.389 |
| 4 |
E |
E |
|
2197 |
3062 |
-865.3 |
0.717 |
|
2.375 |
1.103 |
1.273
2.154 |
|
18.80 |
19.70 |
0.954 |
| 5 |
E |
E |
|
2197 |
3062 |
-865.3 |
0.717 |
|
2.375 |
1.103 |
1.273
2.154 |
|
18.80 |
19.70 |
0.954 |
| 6 |
E |
E |
|
1295 |
1532 |
-237.0 |
0.845 |
|
1.236 |
1.008 |
0.228
1.226 |
|
3.88 |
0.00 |
|
| 7 |
E |
E |
|
1295 |
1532 |
-237.0 |
0.845 |
|
1.236 |
1.008 |
0.228
1.226 |
|
3.88 |
0.00 |
|
| 8 |
E |
E |
|
1041 |
1333 |
-291.9 |
0.781 |
|
2.218 |
1.178 |
1.040
1.883 |
|
4.42 |
15.99 |
0.276 |
| 9 |
E |
E |
|
1041 |
1333 |
-291.9 |
0.781 |
|
2.218 |
1.178 |
1.040
1.883 |
|
4.42 |
15.99 |
0.276 |
| 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.