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 | 3387 | 3057 | -23 | A | 3080 | A1 | ||
2 | A | 3326 | 3002 | -10 | A | 3012 | A1 | ||
3 | A | 3308 | 2986 | -26 | A | 3012 | A1 | ||
4 | A | 3197 | 2886 | -14 | A | 2900 | A1 | ||
5 | A | 1863 | 1681 | 37 | A | 1644 | A1 | ||
6 | A | 1639 | 1480 | 47 | A | 1433 | A1 | ||
7 | A | 1614 | 1457 | 44 | A | 1413 | A1 | ||
8 | A | 1461 | 1318 | 23 | A | 1295 | A1 | ||
9 | A | 1400 | 1263 | 0 | A | 1263 | A2 | ||
10 | A | 1208 | 1091 | -29 | A | 1120 | A1 | ||
11 | A | 1159 | 1046 | 51 | A | 995 | A2 | ||
12 | A | 1115 | 1006 | 88 | A | 918 | A2 | ||
13 | A | 991 | 894 | 18 | A | 876 | A1 | ||
14 | A | 739 | 667 | 105 | A | 562 | A2 | ||
15 | A | 410 | 370 | -51 | A | 421 | A1 | ||
16 | A | 336 | 303 | 166 | A | 137 | A2 | ||
17 | A | 91 | 82 | -20 | A | 102 | A1 | ||
18 | A | 3387 | 3057 | -23 | B | 3080 | B1 | ||
19 | A | 3325 | 3001 | -11 | B | 3012 | B1 | ||
20 | A | 3309 | 2987 | -25 | B | 3012 | B1 | ||
21 | A | 3235 | 2920 | -62 | B | 2982 | B2 | ||
22 | A | 1847 | 1668 | 28 | B | 1640 | B1 | ||
23 | A | 1611 | 1454 | 41 | B | 1413 | B1 | ||
24 | A | 1468 | 1325 | 11 | B | 1314 | B1 | ||
25 | A | 1456 | 1314 | 34 | B | 1280 | B1 | ||
26 | A | 1284 | 1159 | 99 | B | 1060 | B1 | ||
27 | A | 1167 | 1053 | 58 | B | 995 | B1 | ||
28 | A | 1113 | 1005 | 10 | B | 995 | B2 | ||
29 | A | 1023 | 924 | 4 | B | 920 | B2 | ||
30 | A | 986 | 890 | 130 | B | 760 | B2 | ||
31 | A | 680 | 614 | -107 | B | 721 | B2 | ||
32 | A | 499 | 450 | 29 | B | 421 | B1 | ||
33 | A | 101 | 91 | -240 | 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.