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 | 3475 | 3215 | -460 | A | 3675 | |||
2 | A | 3437 | 3180 | 78 | A | 3102 | |||
3 | A | 3336 | 3086 | 64 | A | 3022 | |||
4 | A | 3289 | 3043 | 48 | A | 2995 | |||
5 | A | 3183 | 2945 | 11 | A | 2934 | |||
6 | A | 3085 | 2854 | -12 | A | 2866 | |||
7 | A | 1775 | 1642 | -11 | A | 1654 | |||
8 | A | 1619 | 1498 | 45 | A | 1453 | |||
9 | A | 1553 | 1437 | 23 | A | 1414 | |||
10 | A | 1515 | 1401 | 18 | A | 1384 | |||
11 | A | 1365 | 1263 | -57 | A | 1320 | |||
12 | A | 1321 | 1223 | -70 | A | 1293 | |||
13 | A | 1249 | 1156 | -36 | A | 1191 | |||
14 | A | 1157 | 1071 | -61 | A | 1132 | |||
15 | A | 1070 | 990 | -120 | A | 1110 | |||
16 | A | 1052 | 974 | -64 | A | 1038 | |||
17 | A | 976 | 903 | -92 | A | 995 | |||
18 | A | 949 | 878 | -41 | A | 919 | |||
19 | A | 925 | 856 | -29 | A | 885 | |||
20 | A | 645 | 597 | -9 | A | 606 | |||
21 | A | 423 | 392 | ||||||
22 | A | 314 | 291 | -87 | A | 377 | |||
23 | A | 289 | 268 | -10 | A | 277 | |||
24 | A | 85 | 78 | -110 | 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.