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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 CH3N3 (methyl azide)
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' |
|
2999 |
3062 |
-63.2 |
0.979 |
|
1.099 |
1.103 |
-0.003 |
0.997 |
|
20.58 |
6.65 |
3.094 |
| 2 |
A' |
A' |
|
2875 |
2924 |
-49.3 |
0.983 |
|
1.038 |
1.033 |
0.004 |
1.004 |
|
51.29 |
37.87 |
1.354 |
| 3 |
A' |
A' |
|
2224 |
2239 |
-15.2 |
0.993 |
|
13.403 |
13.611 |
-0.208
0.985 |
|
750.57 |
283.42 |
2.648 |
| 4 |
A' |
A' |
|
1475 |
1468 |
6.5 |
1.004 |
|
1.049 |
1.050 |
-0.001 |
0.999 |
|
15.14 |
13.18 |
1.149 |
| 5 |
A' |
A' |
|
1440 |
1413 |
27.0 |
1.019 |
|
1.168 |
1.153 |
0.014 |
1.012 |
|
14.23 |
14.23 |
1.000 |
| 6 |
A' |
A' |
|
1248 |
1260 |
-12.1 |
0.990 |
|
10.656 |
10.072 |
0.584
1.058 |
|
307.20 |
110.48 |
2.781 |
| 7 |
A' |
A' |
|
1140 |
1109 |
31.5 |
1.028 |
|
1.444 |
1.365 |
0.079 |
1.058 |
|
11.06 |
9.77 |
1.133 |
| 8 |
A' |
A' |
|
913 |
882 |
31.5 |
1.036 |
|
5.309 |
6.364 |
-1.055
0.834 |
|
29.17 |
19.10 |
1.527 |
| 9 |
A' |
A' |
|
662 |
647 |
15.5 |
1.024 |
|
6.885 |
8.185 |
-1.301
0.841 |
|
8.26 |
9.37 |
0.882 |
| 10 |
A' |
A' |
|
247 |
219 |
27.8 |
1.127 |
|
4.278 |
4.264 |
0.014 |
1.003 |
|
5.07 |
9.51 |
0.533 |
| 11 |
A" |
A" |
|
2926 |
3003 |
-77.0 |
0.974 |
|
1.107 |
1.108 |
-0.001 |
0.999 |
|
51.96 |
22.07 |
2.354 |
| 12 |
A" |
A" |
|
1477 |
1465 |
12.3 |
1.008 |
|
1.046 |
1.049 |
-0.004 |
0.997 |
|
5.17 |
6.73 |
0.769 |
| 13 |
A" |
A" |
|
1099 |
1081 |
17.7 |
1.016 |
|
1.253 |
1.247 |
0.007 |
1.006 |
|
2.00 |
0.19 |
10.446 |
| 14 |
A" |
A" |
|
601 |
522 |
79.5 |
1.152 |
|
13.372 |
13.084 |
0.288
1.022 |
|
23.70 |
7.54 |
3.145 |
| 15 |
A" |
A" |
|
103 |
140 |
-37.8 |
0.731 |
|
1.181 |
1.203 |
-0.022 |
0.981 |
|
1.39 |
0.92 |
1.509 |
| 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.