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 | 3848 | 3692 | 17 | A | 3675 | |||
2 | A | 3245 | 3114 | 12 | A | 3102 | |||
3 | A | 3175 | 3046 | 24 | A | 3022 | |||
4 | A | 3156 | 3028 | 33 | A | 2995 | |||
5 | A | 3041 | 2918 | -16 | A | 2934 | |||
6 | A | 3000 | 2878 | 12 | A | 2866 | |||
7 | A | 1713 | 1643 | -10 | A | 1654 | |||
8 | A | 1526 | 1464 | 11 | A | 1453 | |||
9 | A | 1483 | 1423 | 9 | A | 1414 | |||
10 | A | 1434 | 1376 | -8 | A | 1384 | |||
11 | A | 1322 | 1268 | -52 | A | 1320 | |||
12 | A | 1286 | 1234 | -59 | A | 1293 | |||
13 | A | 1243 | 1192 | 1 | A | 1191 | |||
14 | A | 1172 | 1124 | -7 | A | 1132 | |||
15 | A | 1064 | 1021 | -89 | A | 1110 | |||
16 | A | 1037 | 995 | -43 | A | 1038 | |||
17 | A | 976 | 937 | -58 | A | 995 | |||
18 | A | 963 | 924 | 4 | A | 919 | |||
19 | A | 927 | 889 | 4 | A | 885 | |||
20 | A | 660 | 634 | 28 | A | 606 | |||
21 | A | 448 | 430 | ||||||
22 | A | 334 | 321 | -57 | A | 377 | |||
23 | A | 235 | 226 | -52 | 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.