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 | 3283 | 3117 | 37 | A | 3080 | A1 | ||
2 | A | 3199 | 3037 | 25 | A | 3012 | A1 | ||
3 | A | 3178 | 3017 | 5 | A | 3012 | A1 | ||
4 | A | 3080 | 2925 | 25 | A | 2900 | A1 | ||
5 | A | 1705 | 1619 | -25 | A | 1644 | A1 | ||
6 | A | 1503 | 1427 | -6 | A | 1433 | A1 | ||
7 | A | 1458 | 1384 | -29 | A | 1413 | A1 | ||
8 | A | 1316 | 1250 | -45 | A | 1295 | A1 | ||
9 | A | 1282 | 1217 | -46 | A | 1263 | A2 | ||
10 | A | 1090 | 1035 | -85 | A | 1120 | A1 | ||
11 | A | 1007 | 956 | -39 | A | 995 | A2 | ||
12 | A | 913 | 867 | -51 | A | 918 | A2 | ||
13 | A | 872 | 828 | -48 | A | 876 | A1 | ||
14 | A | 670 | 636 | 74 | A | 562 | A2 | ||
15 | A | 368 | 349 | -72 | A | 421 | A1 | ||
16 | A | 298 | 283 | 146 | A | 137 | A2 | ||
17 | A | 83 | 78 | -24 | A | 102 | A1 | ||
18 | A | 3282 | 3116 | 36 | B | 3080 | B1 | ||
19 | A | 3197 | 3035 | 23 | B | 3012 | B1 | ||
20 | A | 3178 | 3018 | 6 | B | 3012 | B1 | ||
21 | A | 3147 | 2988 | 6 | B | 2982 | B2 | ||
22 | A | 1700 | 1614 | -26 | B | 1640 | B1 | ||
23 | A | 1467 | 1393 | -20 | B | 1413 | B1 | ||
24 | A | 1333 | 1266 | -48 | B | 1314 | B1 | ||
25 | A | 1305 | 1239 | -41 | B | 1280 | B1 | ||
26 | A | 1186 | 1126 | 66 | B | 1060 | B1 | ||
27 | A | 1013 | 962 | -33 | B | 995 | B1 | ||
28 | A | 981 | 932 | -63 | B | 995 | B2 | ||
29 | A | 885 | 841 | -79 | B | 920 | B2 | ||
30 | A | 867 | 823 | 63 | B | 760 | B2 | ||
31 | A | 597 | 567 | -154 | B | 721 | B2 | ||
32 | A | 449 | 426 | 5 | B | 421 | B1 | ||
33 | A | 86 | 82 | -249 | 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.