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 | 3905 | 3676 | 1 | A | 3675 | |||
2 | A | 3309 | 3115 | 13 | A | 3102 | |||
3 | A | 3239 | 3049 | 27 | A | 3022 | |||
4 | A | 3215 | 3027 | 32 | A | 2995 | |||
5 | A | 3091 | 2910 | -24 | A | 2934 | |||
6 | A | 3048 | 2869 | 3 | A | 2866 | |||
7 | A | 1758 | 1655 | 1 | A | 1654 | |||
8 | A | 1578 | 1486 | 32 | A | 1453 | |||
9 | A | 1523 | 1434 | 20 | A | 1414 | |||
10 | A | 1467 | 1381 | -2 | A | 1384 | |||
11 | A | 1341 | 1263 | -57 | A | 1320 | |||
12 | A | 1304 | 1227 | -66 | A | 1293 | |||
13 | A | 1270 | 1196 | 5 | A | 1191 | |||
14 | A | 1192 | 1122 | -10 | A | 1132 | |||
15 | A | 1107 | 1042 | -68 | A | 1110 | |||
16 | A | 1036 | 975 | -63 | A | 1038 | |||
17 | A | 998 | 939 | -56 | A | 995 | |||
18 | A | 948 | 892 | -27 | A | 919 | |||
19 | A | 942 | 887 | 2 | A | 885 | |||
20 | A | 657 | 618 | 12 | A | 606 | |||
21 | A | 452 | 425 | ||||||
22 | A | 337 | 317 | -60 | A | 377 | |||
23 | A | 270 | 254 | -23 | A | 277 | |||
24 | A | 111 | 105 | -83 | 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.