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 | 3852 | 3669 | -6 | A | 3675 | |||
2 | A | 3296 | 3140 | 38 | A | 3102 | |||
3 | A | 3213 | 3061 | 39 | A | 3022 | |||
4 | A | 3189 | 3037 | 42 | A | 2995 | |||
5 | A | 3072 | 2926 | -8 | A | 2934 | |||
6 | A | 3021 | 2878 | 12 | A | 2866 | |||
7 | A | 1716 | 1635 | -19 | A | 1654 | |||
8 | A | 1513 | 1441 | -12 | A | 1453 | |||
9 | A | 1482 | 1412 | -2 | A | 1414 | |||
10 | A | 1426 | 1359 | -25 | A | 1384 | |||
11 | A | 1302 | 1240 | -80 | A | 1320 | |||
12 | A | 1283 | 1222 | -71 | A | 1293 | |||
13 | A | 1249 | 1190 | -2 | A | 1191 | |||
14 | A | 1168 | 1113 | -19 | A | 1132 | |||
15 | A | 1102 | 1050 | -60 | A | 1110 | |||
16 | A | 1024 | 975 | -62 | A | 1038 | |||
17 | A | 974 | 928 | -67 | A | 995 | |||
18 | A | 939 | 894 | -25 | A | 919 | |||
19 | A | 928 | 884 | -1 | A | 885 | |||
20 | A | 654 | 623 | 17 | A | 606 | |||
21 | A | 445 | 424 | ||||||
22 | A | 330 | 314 | -63 | A | 377 | |||
23 | A | 267 | 255 | -22 | A | 277 | |||
24 | A | 114 | 109 | -79 | 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.