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' | 3220 | 3112 | 52 | A' | 3060 | |||
2 | A' | 3154 | 3049 | -11 | A' | 3060 | |||
3 | A' | 3144 | 3039 | 24 | A' | 3015 | |||
4 | A' | 3133 | 3029 | 31 | A' | 2998 | |||
5 | A' | 3124 | 3020 | 22 | A' | 2998 | |||
6 | A' | 3109 | 3005 | 67 | A' | 2938 | |||
7 | A' | 3016 | 2915 | -4 | A' | 2919 | |||
8 | A' | 1710 | 1653 | -3 | A' | 1656 | |||
9 | A' | 1659 | 1604 | 2 | A' | 1602 | |||
10 | A' | 1493 | 1443 | -2 | A' | 1445 | |||
11 | A' | 1474 | 1425 | -10 | A' | 1435 | |||
12 | A' | 1421 | 1373 | -18 | A' | 1391 | |||
13 | A' | 1400 | 1354 | -3 | A' | 1357 | |||
14 | A' | 1328 | 1284 | -16 | A' | 1300 | |||
15 | A' | 1292 | 1249 | -5 | A' | 1254 | |||
16 | A' | 1194 | 1154 | -15 | A' | 1169 | |||
17 | A' | 1066 | 1030 | 5 | A' | 1025 | |||
18 | A' | 965 | 933 | -31 | A' | 964 | |||
19 | A' | 893 | 863 | 23 | A' | 840 | |||
20 | A' | 620 | 599 | -28 | A' | 627 | |||
21 | A' | 391 | 378 | -24 | A' | 402 | |||
22 | A' | 219 | 212 | 68 | A' | 144 | |||
23 | A" | 3050 | 2949 | -26 | A" | 2975 | |||
24 | A" | 1482 | 1433 | -38 | A" | 1471 | |||
25 | A" | 1063 | 1028 | 19 | A" | 1009 | |||
26 | A" | 1043 | 1008 | 11 | A" | 997 | |||
27 | A" | 998 | 964 | 43 | A" | 921 | |||
28 | A" | 938 | 907 | 1 | A" | 906 | |||
29 | A" | 808 | 781 | 8 | A" | 773 | |||
30 | A" | 646 | 624 | -3 | A" | 627 | |||
31 | A" | 363 | 351 | -105 | A" | 456 | |||
32 | A" | 145 | 140 | -31 | A" | 171 | |||
33 | A" | 121 | 117 |
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.