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 | 3563 | 3402 | -273 | A | 3675 | |||
2 | A | 3263 | 3115 | 13 | A | 3102 | |||
3 | A | 3208 | 3062 | 40 | A | 3022 | |||
4 | A | 3176 | 3032 | 37 | A | 2995 | |||
5 | A | 3039 | 2901 | -33 | A | 2934 | |||
6 | A | 2994 | 2858 | -8 | A | 2866 | |||
7 | A | 1741 | 1662 | 9 | A | 1654 | |||
8 | A | 1573 | 1501 | 48 | A | 1453 | |||
9 | A | 1514 | 1445 | 31 | A | 1414 | |||
10 | A | 1461 | 1395 | 12 | A | 1384 | |||
11 | A | 1348 | 1287 | -33 | A | 1320 | |||
12 | A | 1295 | 1236 | -57 | A | 1293 | |||
13 | A | 1258 | 1201 | 9 | A | 1191 | |||
14 | A | 1168 | 1115 | -17 | A | 1132 | |||
15 | A | 1056 | 1008 | -102 | A | 1110 | |||
16 | A | 1046 | 998 | -40 | A | 1038 | |||
17 | A | 1002 | 956 | -39 | A | 995 | |||
18 | A | 983 | 938 | 19 | A | 919 | |||
19 | A | 926 | 884 | -1 | A | 885 | |||
20 | A | 643 | 613 | 8 | A | 606 | |||
21 | A | 466 | 445 | ||||||
22 | A | 312 | 298 | -79 | A | 377 | |||
23 | A | 283 | 270 | -7 | A | 277 | |||
24 | A | 103 | 98 | -90 | A | 188 |
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.