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 | 3355 | 3055 | -25 | A | 3080 | A1 | ||
2 | A | 3286 | 2991 | -21 | A | 3012 | A1 | ||
3 | A | 3272 | 2979 | -33 | A | 3012 | A1 | ||
4 | A | 3160 | 2877 | -23 | A | 2900 | A1 | ||
5 | A | 1842 | 1677 | 33 | A | 1644 | A1 | ||
6 | A | 1600 | 1457 | 24 | A | 1433 | A1 | ||
7 | A | 1567 | 1427 | 14 | A | 1413 | A1 | ||
8 | A | 1425 | 1297 | 2 | A | 1295 | A1 | ||
9 | A | 1365 | 1243 | -20 | A | 1263 | A2 | ||
10 | A | 1178 | 1073 | -47 | A | 1120 | A1 | ||
11 | A | 1122 | 1021 | 26 | A | 995 | A2 | ||
12 | A | 1070 | 974 | 56 | A | 918 | A2 | ||
13 | A | 979 | 892 | 16 | A | 876 | A1 | ||
14 | A | 731 | 665 | 103 | A | 562 | A2 | ||
15 | A | 401 | 365 | -56 | A | 421 | A1 | ||
16 | A | 321 | 292 | 155 | A | 137 | A2 | ||
17 | A | 97 | 88 | -14 | A | 102 | A1 | ||
18 | A | 3355 | 3055 | -25 | B | 3080 | B1 | ||
19 | A | 3285 | 2991 | -21 | B | 3012 | B1 | ||
20 | A | 3272 | 2979 | -33 | B | 3012 | B1 | ||
21 | A | 3195 | 2908 | -74 | B | 2982 | B2 | ||
22 | A | 1831 | 1667 | 27 | B | 1640 | B1 | ||
23 | A | 1575 | 1434 | 21 | B | 1413 | B1 | ||
24 | A | 1440 | 1311 | -3 | B | 1314 | B1 | ||
25 | A | 1417 | 1290 | 10 | B | 1280 | B1 | ||
26 | A | 1263 | 1150 | 90 | B | 1060 | B1 | ||
27 | A | 1134 | 1032 | 37 | B | 995 | B1 | ||
28 | A | 1069 | 973 | -22 | B | 995 | B2 | ||
29 | A | 1029 | 937 | 17 | B | 920 | B2 | ||
30 | A | 970 | 883 | 123 | B | 760 | B2 | ||
31 | A | 670 | 610 | -111 | B | 721 | B2 | ||
32 | A | 484 | 441 | 20 | B | 421 | B1 | ||
33 | A | 111 | 101 | -230 | B | 331 | B2 |
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.