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' | 3299 | 3074 | 14 | A' | 3060 | |||
2 | A' | 3246 | 3024 | -36 | A' | 3060 | |||
3 | A' | 3231 | 3010 | -5 | A' | 3015 | |||
4 | A' | 3217 | 2997 | -1 | A' | 2998 | |||
5 | A' | 3207 | 2987 | -11 | A' | 2998 | |||
6 | A' | 3196 | 2977 | 39 | A' | 2938 | |||
7 | A' | 3116 | 2903 | -16 | A' | 2919 | |||
8 | A' | 1792 | 1670 | 14 | A' | 1656 | |||
9 | A' | 1731 | 1613 | 11 | A' | 1602 | |||
10 | A' | 1612 | 1502 | 57 | A' | 1445 | |||
11 | A' | 1565 | 1458 | 23 | A' | 1435 | |||
12 | A' | 1523 | 1419 | 28 | A' | 1391 | |||
13 | A' | 1495 | 1393 | 36 | A' | 1357 | |||
14 | A' | 1418 | 1321 | 21 | A' | 1300 | |||
15 | A' | 1374 | 1280 | 26 | A' | 1254 | |||
16 | A' | 1243 | 1158 | -11 | A' | 1169 | |||
17 | A' | 1133 | 1056 | 31 | A' | 1025 | |||
18 | A' | 989 | 922 | -42 | A' | 964 | |||
19 | A' | 901 | 839 | -1 | A' | 840 | |||
20 | A' | 649 | 605 | -22 | A' | 627 | |||
21 | A' | 415 | 386 | -16 | A' | 402 | |||
22 | A' | 239 | 223 | 79 | A' | 144 | |||
23 | A" | 3160 | 2944 | -31 | A" | 2975 | |||
24 | A" | 1607 | 1497 | 26 | A" | 1471 | |||
25 | A" | 1151 | 1072 | 63 | A" | 1009 | |||
26 | A" | 1077 | 1003 | 6 | A" | 997 | |||
27 | A" | 1044 | 972 | 51 | A" | 921 | |||
28 | A" | 1006 | 937 | 31 | A" | 906 | |||
29 | A" | 835 | 778 | 5 | A" | 773 | |||
30 | A" | 660 | 615 | -12 | A" | 627 | |||
31 | A" | 369 | 343 | -113 | A" | 456 | |||
32 | A" | 118 | 110 | -61 | A" | 171 | |||
33 | A" | 99 | 92 |
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.