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' | 3377 | 3058 | -2 | A' | 3060 | |||
2 | A' | 3331 | 3017 | -43 | A' | 3060 | |||
3 | A' | 3311 | 2998 | -17 | A' | 3015 | |||
4 | A' | 3292 | 2981 | -17 | A' | 2998 | |||
5 | A' | 3285 | 2975 | -23 | A' | 2998 | |||
6 | A' | 3264 | 2956 | 18 | A' | 2938 | |||
7 | A' | 3163 | 2864 | -55 | A' | 2919 | |||
8 | A' | 1892 | 1713 | 57 | A' | 1656 | |||
9 | A' | 1813 | 1641 | 39 | A' | 1602 | |||
10 | A' | 1610 | 1458 | 13 | A' | 1445 | |||
11 | A' | 1588 | 1438 | 3 | A' | 1435 | |||
12 | A' | 1542 | 1396 | 5 | A' | 1391 | |||
13 | A' | 1505 | 1363 | 6 | A' | 1357 | |||
14 | A' | 1428 | 1293 | -7 | A' | 1300 | |||
15 | A' | 1387 | 1256 | 2 | A' | 1254 | |||
16 | A' | 1272 | 1152 | -17 | A' | 1169 | |||
17 | A' | 1140 | 1032 | 7 | A' | 1025 | |||
18 | A' | 1019 | 923 | -41 | A' | 964 | |||
19 | A' | 939 | 850 | 10 | A' | 840 | |||
20 | A' | 652 | 591 | -36 | A' | 627 | |||
21 | A' | 413 | 374 | -28 | A' | 402 | |||
22 | A' | 236 | 213 | 69 | A' | 144 | |||
23 | A" | 3207 | 2904 | -71 | A" | 2975 | |||
24 | A" | 1600 | 1449 | -22 | A" | 1471 | |||
25 | A" | 1169 | 1059 | 50 | A" | 1009 | |||
26 | A" | 1143 | 1035 | 38 | A" | 997 | |||
27 | A" | 1108 | 1003 | 82 | A" | 921 | |||
28 | A" | 1063 | 962 | 56 | A" | 906 | |||
29 | A" | 885 | 802 | 29 | A" | 773 | |||
30 | A" | 701 | 635 | 8 | A" | 627 | |||
31 | A" | 398 | 360 | -96 | A" | 456 | |||
32 | A" | 143 | 129 | -42 | 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.