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 | 3900 | 3723 | 48 | A | 3675 | |||
2 | A | 3259 | 3111 | 9 | A | 3102 | |||
3 | A | 3187 | 3043 | 21 | A | 3022 | |||
4 | A | 3168 | 3024 | 29 | A | 2995 | |||
5 | A | 3024 | 2887 | -47 | A | 2934 | |||
6 | A | 2980 | 2845 | -21 | A | 2866 | |||
7 | A | 1745 | 1666 | 12 | A | 1654 | |||
8 | A | 1511 | 1443 | -10 | A | 1453 | |||
9 | A | 1480 | 1413 | -1 | A | 1414 | |||
10 | A | 1429 | 1364 | -19 | A | 1384 | |||
11 | A | 1315 | 1256 | -64 | A | 1320 | |||
12 | A | 1281 | 1223 | -70 | A | 1293 | |||
13 | A | 1245 | 1189 | -3 | A | 1191 | |||
14 | A | 1164 | 1111 | -20 | A | 1132 | |||
15 | A | 1108 | 1058 | -52 | A | 1110 | |||
16 | A | 1045 | 997 | -40 | A | 1038 | |||
17 | A | 975 | 930 | -65 | A | 995 | |||
18 | A | 962 | 918 | -1 | A | 919 | |||
19 | A | 923 | 881 | -4 | A | 885 | |||
20 | A | 657 | 627 | 22 | A | 606 | |||
21 | A | 450 | 429 | ||||||
22 | A | 324 | 310 | -68 | A | 377 | |||
23 | A | 253 | 242 | -35 | A | 277 | |||
24 | A | 117 | 112 | -77 | 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.