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' | 3249 | 3123 | 63 | A' | 3060 | |||
2 | A' | 3185 | 3061 | 1 | A' | 3060 | |||
3 | A' | 3173 | 3050 | 35 | A' | 3015 | |||
4 | A' | 3160 | 3037 | 39 | A' | 2998 | |||
5 | A' | 3154 | 3031 | 33 | A' | 2998 | |||
6 | A' | 3141 | 3019 | 81 | A' | 2938 | |||
7 | A' | 3042 | 2924 | 5 | A' | 2919 | |||
8 | A' | 1721 | 1654 | -2 | A' | 1656 | |||
9 | A' | 1675 | 1610 | 8 | A' | 1602 | |||
10 | A' | 1547 | 1487 | 42 | A' | 1445 | |||
11 | A' | 1511 | 1452 | 17 | A' | 1435 | |||
12 | A' | 1459 | 1402 | 11 | A' | 1391 | |||
13 | A' | 1442 | 1386 | 29 | A' | 1357 | |||
14 | A' | 1366 | 1313 | 13 | A' | 1300 | |||
15 | A' | 1329 | 1278 | 24 | A' | 1254 | |||
16 | A' | 1211 | 1164 | -5 | A' | 1169 | |||
17 | A' | 1094 | 1052 | 27 | A' | 1025 | |||
18 | A' | 980 | 942 | -22 | A' | 964 | |||
19 | A' | 898 | 863 | 23 | A' | 840 | |||
20 | A' | 635 | 610 | -17 | A' | 627 | |||
21 | A' | 403 | 387 | -15 | A' | 402 | |||
22 | A' | 228 | 219 | 75 | A' | 144 | |||
23 | A" | 3088 | 2969 | -6 | A" | 2975 | |||
24 | A" | 1544 | 1484 | 13 | A" | 1471 | |||
25 | A" | 1094 | 1051 | 42 | A" | 1009 | |||
26 | A" | 1054 | 1013 | 16 | A" | 997 | |||
27 | A" | 1013 | 973 | 52 | A" | 921 | |||
28 | A" | 956 | 919 | 13 | A" | 906 | |||
29 | A" | 814 | 783 | 10 | A" | 773 | |||
30 | A" | 650 | 625 | -2 | A" | 627 | |||
31 | A" | 357 | 343 | -113 | A" | 456 | |||
32 | A" | 145 | 139 | -32 | A" | 171 | |||
33 | A" | 116 | 111 |
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.