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 | 3715 | 3664 | -11 | A | 3675 | |||
2 | A | 3177 | 3133 | 31 | A | 3102 | |||
3 | A | 3099 | 3057 | 35 | A | 3022 | |||
4 | A | 3085 | 3043 | 48 | A | 2995 | |||
5 | A | 2922 | 2882 | -52 | A | 2934 | |||
6 | A | 2883 | 2844 | -22 | A | 2866 | |||
7 | A | 1685 | 1662 | 8 | A | 1654 | |||
8 | A | 1469 | 1449 | -4 | A | 1453 | |||
9 | A | 1432 | 1412 | -2 | A | 1414 | |||
10 | A | 1382 | 1364 | -20 | A | 1384 | |||
11 | A | 1273 | 1256 | -64 | A | 1320 | |||
12 | A | 1240 | 1223 | -70 | A | 1293 | |||
13 | A | 1198 | 1181 | -10 | A | 1191 | |||
14 | A | 1130 | 1115 | -17 | A | 1132 | |||
15 | A | 1044 | 1029 | -81 | A | 1110 | |||
16 | A | 999 | 985 | -53 | A | 1038 | |||
17 | A | 937 | 924 | -71 | A | 995 | |||
18 | A | 905 | 893 | -26 | A | 919 | |||
19 | A | 898 | 885 | 0 | A | 885 | |||
20 | A | 632 | 623 | 17 | A | 606 | |||
21 | A | 437 | 431 | ||||||
22 | A | 316 | 312 | -65 | A | 377 | |||
23 | A | 251 | 248 | -29 | A | 277 | |||
24 | A | 115 | 114 | -74 | 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.