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' | 3363 | 3056 | -4 | A' | 3060 | |||
2 | A' | 3321 | 3018 | -42 | A' | 3060 | |||
3 | A' | 3300 | 2998 | -17 | A' | 3015 | |||
4 | A' | 3279 | 2979 | -19 | A' | 2998 | |||
5 | A' | 3274 | 2975 | -23 | A' | 2998 | |||
6 | A' | 3250 | 2953 | 15 | A' | 2938 | |||
7 | A' | 3154 | 2866 | -53 | A' | 2919 | |||
8 | A' | 1868 | 1698 | 42 | A' | 1656 | |||
9 | A' | 1789 | 1625 | 23 | A' | 1602 | |||
10 | A' | 1609 | 1462 | 17 | A' | 1445 | |||
11 | A' | 1588 | 1442 | 7 | A' | 1435 | |||
12 | A' | 1543 | 1402 | 11 | A' | 1391 | |||
13 | A' | 1503 | 1366 | 9 | A' | 1357 | |||
14 | A' | 1429 | 1299 | -1 | A' | 1300 | |||
15 | A' | 1384 | 1257 | 3 | A' | 1254 | |||
16 | A' | 1275 | 1158 | -11 | A' | 1169 | |||
17 | A' | 1143 | 1039 | 14 | A' | 1025 | |||
18 | A' | 1019 | 925 | -39 | A' | 964 | |||
19 | A' | 939 | 853 | 13 | A' | 840 | |||
20 | A' | 652 | 593 | -34 | A' | 627 | |||
21 | A' | 415 | 377 | -25 | A' | 402 | |||
22 | A' | 236 | 215 | 71 | A' | 144 | |||
23 | A" | 3192 | 2900 | -75 | A" | 2975 | |||
24 | A" | 1600 | 1454 | -17 | A" | 1471 | |||
25 | A" | 1170 | 1063 | 54 | A" | 1009 | |||
26 | A" | 1137 | 1033 | 36 | A" | 997 | |||
27 | A" | 1104 | 1003 | 82 | A" | 921 | |||
28 | A" | 1062 | 965 | 59 | A" | 906 | |||
29 | A" | 880 | 800 | 27 | A" | 773 | |||
30 | A" | 699 | 635 | 8 | A" | 627 | |||
31 | A" | 398 | 362 | -94 | A" | 456 | |||
32 | A" | 141 | 128 | -43 | A" | 171 | |||
33 | A" | 120 | 109 |
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.