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 | 3075 | -5 | A | 3080 | A1 | ||
2 | A | 3179 | 3002 | -10 | A | 3012 | A1 | ||
3 | A | 3167 | 2991 | -21 | A | 3012 | A1 | ||
4 | A | 3049 | 2880 | -20 | A | 2900 | A1 | ||
5 | A | 1749 | 1651 | 7 | A | 1644 | A1 | ||
6 | A | 1532 | 1447 | 14 | A | 1433 | A1 | ||
7 | A | 1487 | 1405 | -8 | A | 1413 | A1 | ||
8 | A | 1347 | 1272 | -23 | A | 1295 | A1 | ||
9 | A | 1293 | 1221 | -42 | A | 1263 | A2 | ||
10 | A | 1112 | 1050 | -70 | A | 1120 | A1 | ||
11 | A | 1027 | 970 | -25 | A | 995 | A2 | ||
12 | A | 936 | 884 | -34 | A | 918 | A2 | ||
13 | A | 935 | 883 | 7 | A | 876 | A1 | ||
14 | A | 683 | 645 | 83 | A | 562 | A2 | ||
15 | A | 378 | 357 | -64 | A | 421 | A1 | ||
16 | A | 303 | 286 | 149 | A | 137 | A2 | ||
17 | A | 87 | 82 | -20 | A | 102 | A1 | ||
18 | A | 3256 | 3075 | -5 | B | 3080 | B1 | ||
19 | A | 3179 | 3001 | -11 | B | 3012 | B1 | ||
20 | A | 3167 | 2991 | -21 | B | 3012 | B1 | ||
21 | A | 3092 | 2919 | -63 | B | 2982 | B2 | ||
22 | A | 1740 | 1643 | 3 | B | 1640 | B1 | ||
23 | A | 1494 | 1411 | -2 | B | 1413 | B1 | ||
24 | A | 1361 | 1285 | -29 | B | 1314 | B1 | ||
25 | A | 1336 | 1261 | -19 | B | 1280 | B1 | ||
26 | A | 1203 | 1136 | 76 | B | 1060 | B1 | ||
27 | A | 1029 | 971 | -24 | B | 995 | B1 | ||
28 | A | 996 | 940 | -55 | B | 995 | B2 | ||
29 | A | 935 | 883 | -37 | B | 920 | B2 | ||
30 | A | 919 | 868 | 108 | B | 760 | B2 | ||
31 | A | 612 | 578 | -143 | B | 721 | B2 | ||
32 | A | 458 | 433 | 12 | B | 421 | B1 | ||
33 | A | 96 | 90 | -241 | 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.