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Computational Chemistry Comparison and Benchmark DataBase
Release 21 (August 2020) 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 C3H3 (Propargyl 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 |
|
3261 |
3373 |
-111.4 |
0.967 |
|
1.123 |
1.188 |
-0.065 |
0.945 |
|
41.59 |
58.43 |
0.712 |
| 2 |
A1 |
A1 |
|
2992 |
3074 |
-82.2 |
0.973 |
|
1.050 |
1.051 |
-0.000 |
1.000 |
|
8.32 |
1.75 |
4.765 |
| 3 |
A1 |
A1 |
|
1735 |
2266 |
-531.1 |
0.766 |
|
7.328 |
5.227 |
2.101
1.402 |
|
18.58 |
8.17 |
2.274 |
| 4 |
A1 |
A1 |
|
1432 |
1429 |
3.5 |
1.002 |
|
1.170 |
1.168 |
0.002 |
1.002 |
|
0.64 |
0.02 |
39.981 |
| 5 |
A1 |
A1 |
|
987 |
1013 |
-26.7 |
0.974 |
|
4.176 |
4.315 |
-0.139
0.968 |
|
4.06 |
11.18 |
0.363 |
| 6 |
B1 |
B1 |
|
594 |
599 |
-4.3 |
0.993 |
|
1.340 |
1.216 |
0.124
1.102 |
|
44.92 |
18.61 |
2.413 |
| 7 |
B1 |
B1 |
|
396 |
560 |
-164.1 |
0.707 |
|
1.135 |
1.458 |
-0.323
0.778 |
|
60.23 |
94.53 |
0.637 |
| 8 |
B1 |
B1 |
|
360 |
405 |
-45.4 |
0.888 |
|
6.372 |
3.641 |
2.731
1.750 |
|
1.03 |
5.55 |
0.185 |
| 9 |
B2 |
B2 |
|
3079 |
3177 |
-98.1 |
0.969 |
|
1.119 |
1.120 |
-0.001 |
0.999 |
|
5.25 |
0.46 |
11.396 |
| 10 |
B2 |
B2 |
|
1008 |
1035 |
-26.8 |
0.974 |
|
1.415 |
1.494 |
-0.079 |
0.947 |
|
1.25 |
0.36 |
3.462 |
| 11 |
B2 |
B2 |
|
616 |
717 |
-101.8 |
0.858 |
|
1.238 |
1.246 |
-0.007 |
0.994 |
|
55.86 |
54.63 |
1.022 |
| 12 |
B2 |
B2 |
|
330 |
386 |
-56.7 |
0.853 |
|
2.885 |
2.579 |
0.305
1.118 |
|
5.20 |
5.64 |
0.922 |
| 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.