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' | 3259 | 3089 | 29 | A' | 3060 | |||
2 | A' | 3192 | 3026 | -34 | A' | 3060 | |||
3 | A' | 3180 | 3015 | -0 | A' | 3015 | |||
4 | A' | 3169 | 3004 | 6 | A' | 2998 | |||
5 | A' | 3165 | 3000 | 2 | A' | 2998 | |||
6 | A' | 3144 | 2980 | 42 | A' | 2938 | |||
7 | A' | 3079 | 2918 | -1 | A' | 2919 | |||
8 | A' | 1698 | 1609 | -47 | A' | 1656 | |||
9 | A' | 1651 | 1565 | -37 | A' | 1602 | |||
10 | A' | 1591 | 1509 | 64 | A' | 1445 | |||
11 | A' | 1533 | 1453 | 18 | A' | 1435 | |||
12 | A' | 1493 | 1416 | 25 | A' | 1391 | |||
13 | A' | 1460 | 1384 | 27 | A' | 1357 | |||
14 | A' | 1383 | 1311 | 11 | A' | 1300 | |||
15 | A' | 1344 | 1274 | 20 | A' | 1254 | |||
16 | A' | 1216 | 1153 | -16 | A' | 1169 | |||
17 | A' | 1110 | 1052 | 27 | A' | 1025 | |||
18 | A' | 972 | 922 | -42 | A' | 964 | |||
19 | A' | 882 | 836 | -4 | A' | 840 | |||
20 | A' | 634 | 601 | -26 | A' | 627 | |||
21 | A' | 404 | 383 | -19 | A' | 402 | |||
22 | A' | 233 | 221 | 77 | A' | 144 | |||
23 | A" | 3131 | 2968 | -7 | A" | 2975 | |||
24 | A" | 1589 | 1506 | 35 | A" | 1471 | |||
25 | A" | 1126 | 1067 | 58 | A" | 1009 | |||
26 | A" | 1035 | 981 | -16 | A" | 997 | |||
27 | A" | 991 | 940 | 19 | A" | 921 | |||
28 | A" | 942 | 893 | -13 | A" | 906 | |||
29 | A" | 803 | 761 | -12 | A" | 773 | |||
30 | A" | 636 | 603 | -24 | A" | 627 | |||
31 | A" | 352 | 333 | -123 | A" | 456 | |||
32 | A" | 116 | 110 | -61 | A" | 171 | |||
33 | A" | 97 | 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.