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 | 3070 | 10 | A' | 3060 | |||
2 | A' | 3246 | 3020 | -40 | A' | 3060 | |||
3 | A' | 3231 | 3006 | -9 | A' | 3015 | |||
4 | A' | 3217 | 2993 | -5 | A' | 2998 | |||
5 | A' | 3207 | 2984 | -14 | A' | 2998 | |||
6 | A' | 3196 | 2974 | 36 | A' | 2938 | |||
7 | A' | 3116 | 2899 | -20 | A' | 2919 | |||
8 | A' | 1792 | 1668 | 12 | A' | 1656 | |||
9 | A' | 1731 | 1611 | 9 | A' | 1602 | |||
10 | A' | 1612 | 1500 | 55 | A' | 1445 | |||
11 | A' | 1565 | 1456 | 21 | A' | 1435 | |||
12 | A' | 1523 | 1417 | 26 | A' | 1391 | |||
13 | A' | 1495 | 1391 | 34 | A' | 1357 | |||
14 | A' | 1418 | 1319 | 19 | A' | 1300 | |||
15 | A' | 1374 | 1279 | 25 | A' | 1254 | |||
16 | A' | 1243 | 1157 | -12 | A' | 1169 | |||
17 | A' | 1133 | 1054 | 29 | A' | 1025 | |||
18 | A' | 989 | 921 | -43 | A' | 964 | |||
19 | A' | 901 | 838 | -2 | A' | 840 | |||
20 | A' | 649 | 604 | -23 | A' | 627 | |||
21 | A' | 415 | 386 | -16 | A' | 402 | |||
22 | A' | 239 | 222 | 78 | A' | 144 | |||
23 | A" | 3160 | 2940 | -35 | A" | 2975 | |||
24 | A" | 1607 | 1495 | 24 | A" | 1471 | |||
25 | A" | 1151 | 1071 | 62 | A" | 1009 | |||
26 | A" | 1077 | 1002 | 5 | A" | 997 | |||
27 | A" | 1044 | 971 | 50 | A" | 921 | |||
28 | A" | 1006 | 936 | 30 | A" | 906 | |||
29 | A" | 835 | 777 | 4 | A" | 773 | |||
30 | A" | 660 | 614 | -13 | 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.