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' | 3619 | 3619 | 513 | A' | 3106 | |||
2 | A' | 3560 | 3560 | 506 | A' | 3054 | |||
3 | A' | 3527 | 3527 | 504 | A' | 3023 | |||
4 | A' | 3467 | 3467 | 497 | A' | 2970 | |||
5 | A' | 3372 | 3372 | 443 | A' | 2929 | |||
6 | A' | 1937 | 1937 | 212 | A' | 1725 | |||
7 | A' | 1673 | 1673 | 215 | A' | 1458 | |||
8 | A' | 1647 | 1647 | 206 | A' | 1441 | |||
9 | A' | 1547 | 1547 | 161 | A' | 1386 | |||
10 | A' | 1507 | 1507 | 155 | A' | 1352 | |||
11 | A' | 1332 | 1332 | 131 | A' | 1201 | |||
12 | A' | 1253 | 1253 | 83 | A' | 1170 | |||
13 | A' | 1244 | 1244 | 148 | A' | 1096 | |||
14 | A' | 1178 | 1178 | 140 | A' | 1038 | |||
15 | A' | 1076 | 1076 | 118 | A' | 958 | |||
16 | A' | 1028 | 1028 | 128 | A' | 900 | |||
17 | A' | 850 | 850 | 42 | A' | 808 | |||
18 | A' | 797 | 797 | 49 | A' | 748 | |||
19 | A' | 588 | 588 | 1 | A' | 587 | |||
20 | A' | 363 | 363 | -22 | A' | 385 | |||
21 | A' | 207 | 207 | -39 | A' | 246 | |||
22 | A" | 3615 | 3615 | 529 | A" | 3086 | |||
23 | A" | 3537 | 3537 | 520 | A" | 3017 | |||
24 | A" | 3459 | 3459 | 493 | A" | 2966 | |||
25 | A" | 1672 | 1672 | 185 | A" | 1487 | |||
26 | A" | 1593 | 1593 | 169 | A" | 1424 | |||
27 | A" | 1305 | 1305 | 129 | A" | 1176 | |||
28 | A" | 1250 | 1250 | 138 | A" | 1112 | |||
29 | A" | 1234 | 1234 | 162 | A" | 1072 | |||
30 | A" | 1134 | 1134 | 106 | A" | 1028 | |||
31 | A" | 1046 | 1046 | 181 | A" | 865 | |||
32 | A" | 908 | 908 | 86 | A" | 822 | |||
33 | A" | 604 | 604 | 3 | A" | 601 | |||
34 | A" | 247 | 247 | -18 | A" | 265 | |||
35 | A" | 135 | 135 | 10 | A" | 125 | |||
36 | A" | 28 | 28 | -33 | A" | 61 |
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.