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 | 3559 | 3252 | -423 | A | 3675 | |||
2 | A | 3480 | 3179 | 77 | A | 3102 | |||
3 | A | 3378 | 3086 | 64 | A | 3022 | |||
4 | A | 3328 | 3040 | 45 | A | 2995 | |||
5 | A | 3218 | 2940 | 6 | A | 2934 | |||
6 | A | 3120 | 2850 | -16 | A | 2866 | |||
7 | A | 1804 | 1648 | -6 | A | 1654 | |||
8 | A | 1626 | 1485 | 32 | A | 1453 | |||
9 | A | 1567 | 1432 | 18 | A | 1414 | |||
10 | A | 1520 | 1389 | 5 | A | 1384 | |||
11 | A | 1370 | 1252 | -68 | A | 1320 | |||
12 | A | 1329 | 1215 | -78 | A | 1293 | |||
13 | A | 1259 | 1150 | -41 | A | 1191 | |||
14 | A | 1171 | 1069 | -62 | A | 1132 | |||
15 | A | 1101 | 1005 | -105 | A | 1110 | |||
16 | A | 1070 | 978 | -60 | A | 1038 | |||
17 | A | 986 | 901 | -94 | A | 995 | |||
18 | A | 959 | 876 | -43 | A | 919 | |||
19 | A | 943 | 862 | -23 | A | 885 | |||
20 | A | 654 | 597 | -9 | A | 606 | |||
21 | A | 429 | 392 | ||||||
22 | A | 316 | 289 | -89 | A | 377 | |||
23 | A | 298 | 273 | -4 | A | 277 | |||
24 | A | 88 | 80 | -108 | 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.