Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Comparisons > Vibrations > Vibrations |
Calculated |   | Experimental | |||||||
---|---|---|---|---|---|---|---|---|---|
Mode Number | Symmetry | Frequency | Scaled Frequency |
Harm. diff |
Fund. diff |
Symmetry | Harmonic Frequency |
Fundamental Frequency |
Comment |
1 | A' | 3179 | 3039 | 56 | A' | 2983 | |||
2 | A' | 3147 | 3008 | 25 | A' | 2983 | |||
3 | A' | 3071 | 2936 | 26 | A' | 2910 | |||
4 | A' | 3061 | 2926 | 16 | A' | 2910 | |||
5 | A' | 3048 | 2914 | 30 | A' | 2884 | |||
6 | A' | 1837 | 1756 | 40 | A' | 1716 | |||
7 | A' | 1497 | 1431 | -29 | A' | 1460 | |||
8 | A' | 1468 | 1404 | -18 | A' | 1422 | |||
9 | A' | 1448 | 1384 | -29 | A' | 1413 | |||
10 | A' | 1417 | 1355 | -18 | A' | 1373 | |||
11 | A' | 1396 | 1335 | -11 | A' | 1346 | |||
12 | A' | 1376 | 1315 | 52 | A' | 1263 | |||
13 | A' | 1201 | 1148 | -34 | A' | 1182 | |||
14 | A' | 1116 | 1067 | -22 | A' | 1089 | |||
15 | A' | 1013 | 969 | -28 | A' | 997 | |||
16 | A' | 951 | 909 | -30 | A' | 939 | |||
17 | A' | 773 | 739 | -21 | A' | 760 | |||
18 | A' | 597 | 571 | -19 | A' | 590 | |||
19 | A' | 409 | 391 | -22 | A' | 413 | |||
20 | A' | 249 | 238 | -22 | A' | 260 | |||
21 | A" | 3151 | 3012 | 29 | A" | 2983 | |||
22 | A" | 3127 | 2990 | 7 | A" | 2983 | |||
23 | A" | 3079 | 2944 | 3 | A" | 2941 | |||
24 | A" | 1492 | 1426 | -34 | A" | 1460 | |||
25 | A" | 1477 | 1412 | -1 | A" | 1413 | |||
26 | A" | 1285 | 1228 | -35 | A" | 1263 | |||
27 | A" | 1131 | 1081 | -27 | A" | 1108 | |||
28 | A" | 945 | 903 | -49 | A" | 952 | |||
29 | A" | 740 | 707 | -61 | A" | 768 | |||
30 | A" | 461 | 441 | -19 | A" | 460 | |||
31 | A" | 155 | 148 | -53 | A" | 201 | |||
32 | A" | 62i | 59i | -165 | A" | 106 | |||
33 | A" | 141i | 135i | -222 | A" | 87 |
See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.