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 | 4140 | 3740 | 65 | A | 3675 | |||
2 | A | 3388 | 3061 | -41 | A | 3102 | |||
3 | A | 3331 | 3009 | -13 | A | 3022 | |||
4 | A | 3298 | 2979 | -16 | A | 2995 | |||
5 | A | 3215 | 2904 | -30 | A | 2934 | |||
6 | A | 3169 | 2863 | -3 | A | 2866 | |||
7 | A | 1838 | 1661 | 7 | A | 1654 | |||
8 | A | 1656 | 1496 | 43 | A | 1453 | |||
9 | A | 1604 | 1449 | 35 | A | 1414 | |||
10 | A | 1541 | 1392 | 8 | A | 1384 | |||
11 | A | 1409 | 1273 | -47 | A | 1320 | |||
12 | A | 1381 | 1248 | -45 | A | 1293 | |||
13 | A | 1347 | 1217 | 26 | A | 1191 | |||
14 | A | 1252 | 1131 | -0 | A | 1132 | |||
15 | A | 1171 | 1058 | -52 | A | 1110 | |||
16 | A | 1124 | 1015 | -22 | A | 1038 | |||
17 | A | 1064 | 961 | -34 | A | 995 | |||
18 | A | 1043 | 942 | 23 | A | 919 | |||
19 | A | 974 | 880 | -5 | A | 885 | |||
20 | A | 701 | 634 | 28 | A | 606 | |||
21 | A | 472 | 426 | ||||||
22 | A | 357 | 322 | -55 | A | 377 | |||
23 | A | 281 | 253 | -24 | A | 277 | |||
24 | A | 119 | 108 | -80 | 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.