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 | 3166 | 3148 | 68 | A | 3080 | A1 | ||
2 | A | 3075 | 3057 | 45 | A | 3012 | A1 | ||
3 | A | 3064 | 3047 | 35 | A | 3012 | A1 | ||
4 | A | 2947 | 2929 | 29 | A | 2900 | A1 | ||
5 | A | 1674 | 1664 | 20 | A | 1644 | A1 | ||
6 | A | 1393 | 1385 | -48 | A | 1433 | A1 | ||
7 | A | 1372 | 1364 | -49 | A | 1413 | A1 | ||
8 | A | 1264 | 1257 | -38 | A | 1295 | A1 | ||
9 | A | 1211 | 1204 | -59 | A | 1263 | A2 | ||
10 | A | 1045 | 1039 | -81 | A | 1120 | A1 | ||
11 | A | 991 | 985 | -10 | A | 995 | A2 | ||
12 | A | 896 | 891 | -27 | A | 918 | A2 | ||
13 | A | 885 | 880 | 4 | A | 876 | A1 | ||
14 | A | 663 | 659 | 97 | A | 562 | A2 | ||
15 | A | 361 | 359 | -62 | A | 421 | A1 | ||
16 | A | 290 | 288 | 151 | A | 137 | A2 | ||
17 | A | 87 | 87 | -15 | A | 102 | A1 | ||
18 | A | 3166 | 3148 | 68 | B | 3080 | B1 | ||
19 | A | 3074 | 3057 | 45 | B | 3012 | B1 | ||
20 | A | 3064 | 3047 | 35 | B | 3012 | B1 | ||
21 | A | 2996 | 2979 | -3 | B | 2982 | B2 | ||
22 | A | 1658 | 1649 | 9 | B | 1640 | B1 | ||
23 | A | 1380 | 1372 | -41 | B | 1413 | B1 | ||
24 | A | 1274 | 1267 | -47 | B | 1314 | B1 | ||
25 | A | 1239 | 1232 | -48 | B | 1280 | B1 | ||
26 | A | 1131 | 1124 | 64 | B | 1060 | B1 | ||
27 | A | 992 | 987 | -8 | B | 995 | B1 | ||
28 | A | 951 | 945 | -50 | B | 995 | B2 | ||
29 | A | 894 | 889 | -31 | B | 920 | B2 | ||
30 | A | 860 | 855 | 95 | B | 760 | B2 | ||
31 | A | 595 | 592 | -129 | B | 721 | B2 | ||
32 | A | 441 | 438 | 17 | B | 421 | B1 | ||
33 | A | 103 | 103 | -228 | 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.