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 | 3858 | 3671 | -4 | A | 3675 | |||
2 | A | 3266 | 3107 | 6 | A | 3102 | |||
3 | A | 3205 | 3049 | 27 | A | 3022 | |||
4 | A | 3180 | 3026 | 31 | A | 2995 | |||
5 | A | 3086 | 2936 | 2 | A | 2934 | |||
6 | A | 3043 | 2896 | 30 | A | 2866 | |||
7 | A | 1718 | 1634 | -19 | A | 1654 | |||
8 | A | 1538 | 1463 | 10 | A | 1453 | |||
9 | A | 1485 | 1413 | -1 | A | 1414 | |||
10 | A | 1431 | 1361 | -22 | A | 1384 | |||
11 | A | 1313 | 1249 | -71 | A | 1320 | |||
12 | A | 1295 | 1232 | -61 | A | 1293 | |||
13 | A | 1246 | 1186 | -5 | A | 1191 | |||
14 | A | 1170 | 1113 | -19 | A | 1132 | |||
15 | A | 1074 | 1021 | -89 | A | 1110 | |||
16 | A | 1036 | 986 | -52 | A | 1038 | |||
17 | A | 979 | 931 | -64 | A | 995 | |||
18 | A | 962 | 915 | -4 | A | 919 | |||
19 | A | 931 | 886 | 1 | A | 885 | |||
20 | A | 666 | 634 | 28 | A | 606 | |||
21 | A | 447 | 425 | ||||||
22 | A | 337 | 320 | -57 | A | 377 | |||
23 | A | 241 | 229 | -48 | A | 277 | |||
24 | A | 115 | 110 | -78 | 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.