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 | 3256 | 3108 | 28 | A | 3080 | A1 | ||
2 | A | 3180 | 3035 | 23 | A | 3012 | A1 | ||
3 | A | 3166 | 3022 | 10 | A | 3012 | A1 | ||
4 | A | 3059 | 2919 | 19 | A | 2900 | A1 | ||
5 | A | 1696 | 1618 | -26 | A | 1644 | A1 | ||
6 | A | 1562 | 1491 | 58 | A | 1433 | A1 | ||
7 | A | 1533 | 1464 | 51 | A | 1413 | A1 | ||
8 | A | 1374 | 1312 | 17 | A | 1295 | A1 | ||
9 | A | 1315 | 1255 | -8 | A | 1263 | A2 | ||
10 | A | 1125 | 1074 | -46 | A | 1120 | A1 | ||
11 | A | 1047 | 999 | 4 | A | 995 | A2 | ||
12 | A | 963 | 920 | 2 | A | 918 | A2 | ||
13 | A | 929 | 887 | 11 | A | 876 | A1 | ||
14 | A | 684 | 653 | 91 | A | 562 | A2 | ||
15 | A | 382 | 364 | -57 | A | 421 | A1 | ||
16 | A | 313 | 298 | 161 | A | 137 | A2 | ||
17 | A | 84 | 80 | -22 | A | 102 | A1 | ||
18 | A | 3256 | 3108 | 28 | B | 3080 | B1 | ||
19 | A | 3179 | 3035 | 22 | B | 3012 | B1 | ||
20 | A | 3167 | 3023 | 11 | B | 3012 | B1 | ||
21 | A | 3107 | 2965 | -17 | B | 2982 | B2 | ||
22 | A | 1682 | 1605 | -35 | B | 1640 | B1 | ||
23 | A | 1524 | 1455 | 42 | B | 1413 | B1 | ||
24 | A | 1376 | 1314 | -0 | B | 1314 | B1 | ||
25 | A | 1361 | 1300 | 20 | B | 1280 | B1 | ||
26 | A | 1201 | 1146 | 86 | B | 1060 | B1 | ||
27 | A | 1047 | 1000 | 5 | B | 995 | B1 | ||
28 | A | 965 | 921 | -74 | B | 995 | B2 | ||
29 | A | 962 | 918 | -2 | B | 920 | B2 | ||
30 | A | 925 | 883 | 123 | B | 760 | B2 | ||
31 | A | 616 | 588 | -133 | B | 721 | B2 | ||
32 | A | 463 | 442 | 21 | B | 421 | B1 | ||
33 | A | 88 | 84 | -247 | 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.