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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 C3H6S (Thietane)
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' |
|
2986 |
3030 |
-44.3 |
0.985 |
|
1.111 |
1.110 |
0.001 |
1.001 |
|
45.52 |
24.62 |
1.849 |
| 2 |
A' |
A' |
|
2948 |
3005 |
-56.4 |
0.981 |
|
1.106 |
1.108 |
-0.002 |
0.998 |
|
17.11 |
7.18 |
2.384 |
| 3 |
A' |
A' |
|
2934 |
2961 |
-26.9 |
0.991 |
|
1.065 |
1.061 |
0.004 |
1.004 |
|
16.50 |
13.78 |
1.198 |
| 4 |
A' |
A' |
|
2908 |
2946 |
-38.4 |
0.987 |
|
1.060 |
1.060 |
0.000 |
1.000 |
|
39.04 |
29.96 |
1.303 |
| 5 |
A' |
A' |
|
1496 |
1484 |
12.6 |
1.009 |
|
1.126 |
1.120 |
0.006 |
1.005 |
|
1.84 |
1.64 |
1.120 |
| 6 |
A' |
A' |
|
1463 |
1456 |
6.3 |
1.004 |
|
1.082 |
1.083 |
-0.001 |
0.999 |
|
1.77 |
3.69 |
0.480 |
| 7 |
A' |
A' |
|
1262 |
1241 |
21.1 |
1.017 |
|
1.364 |
1.378 |
-0.014 |
0.990 |
|
4.64 |
2.69 |
1.727 |
| 8 |
A' |
A' |
|
1189 |
1175 |
13.7 |
1.012 |
|
1.382 |
1.448 |
-0.065 |
0.955 |
|
0.67 |
1.50 |
0.443 |
| 9 |
A' |
A' |
|
978 |
981 |
-2.8 |
0.997 |
|
1.325 |
1.360 |
-0.035 |
0.974 |
|
2.17 |
3.72 |
0.584 |
| 10 |
A' |
A' |
|
907 |
931 |
-23.7 |
0.975 |
|
2.798 |
2.501 |
0.297
1.119 |
|
0.03 |
0.11 |
0.269 |
| 11 |
A' |
A' |
|
826 |
853 |
-26.7 |
0.969 |
|
2.185 |
1.819 |
0.367
1.202 |
|
5.65 |
2.86 |
1.975 |
| 12 |
A' |
A' |
|
700 |
692 |
7.6 |
1.011 |
|
1.626 |
2.054 |
-0.429
0.791 |
|
4.41 |
2.51 |
1.752 |
| 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.