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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 CD3F (methylfluoride-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 |
|
2080 |
2937 |
-857.8 |
0.708 |
|
2.108 |
1.028 |
1.080
2.051 |
|
27.22 |
25.99 |
1.047 |
| 2 |
A1 |
A1 |
|
1171 |
1468 |
-297.2 |
0.798 |
|
4.029 |
1.161 |
2.869
3.472 |
|
78.63 |
8.51 |
9.234 |
| 3 |
A1 |
A1 |
|
985 |
1043 |
-57.4 |
0.945 |
|
3.685 |
7.189 |
-3.505
0.513 |
|
55.50 |
85.84 |
0.647 |
| 4 |
E |
E |
|
2212 |
3032 |
-819.2 |
0.730 |
|
2.404 |
1.109 |
1.296
2.169 |
|
39.78 |
39.78 |
1.000 |
| 5 |
E |
E |
|
2212 |
3032 |
-819.2 |
0.730 |
|
2.404 |
1.109 |
1.296
2.169 |
|
39.78 |
39.78 |
1.000 |
| 6 |
E |
E |
|
1079 |
1477 |
-398.5 |
0.730 |
|
2.220 |
1.057 |
1.163
2.101 |
|
0.03 |
1.45 |
0.020 |
| 7 |
E |
E |
|
1079 |
1477 |
-398.5 |
0.730 |
|
2.220 |
1.057 |
1.163
2.101 |
|
0.03 |
1.45 |
0.020 |
| 8 |
E |
E |
|
903 |
1155 |
-252.0 |
0.782 |
|
2.526 |
1.243 |
1.283
2.032 |
|
3.86 |
0.84 |
4.596 |
| 9 |
E |
E |
|
903 |
1155 |
-252.0 |
0.782 |
|
2.526 |
1.243 |
1.283
2.032 |
|
3.86 |
0.84 |
4.596 |
| 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.