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' | 3163 | 3131 | 71 | A' | 3060 | |||
2 | A' | 3083 | 3051 | -9 | A' | 3060 | |||
3 | A' | 3069 | 3038 | 23 | A' | 3015 | |||
4 | A' | 3064 | 3033 | 35 | A' | 2998 | |||
5 | A' | 3061 | 3030 | 32 | A' | 2998 | |||
6 | A' | 3051 | 3020 | 82 | A' | 2938 | |||
7 | A' | 2956 | 2926 | 7 | A' | 2919 | |||
8 | A' | 1689 | 1672 | 16 | A' | 1656 | |||
9 | A' | 1637 | 1621 | 19 | A' | 1602 | |||
10 | A' | 1421 | 1406 | -39 | A' | 1445 | |||
11 | A' | 1400 | 1386 | -49 | A' | 1435 | |||
12 | A' | 1348 | 1334 | -57 | A' | 1391 | |||
13 | A' | 1327 | 1313 | -44 | A' | 1357 | |||
14 | A' | 1260 | 1247 | -53 | A' | 1300 | |||
15 | A' | 1231 | 1219 | -35 | A' | 1254 | |||
16 | A' | 1163 | 1151 | -18 | A' | 1169 | |||
17 | A' | 1030 | 1020 | -5 | A' | 1025 | |||
18 | A' | 949 | 940 | -24 | A' | 964 | |||
19 | A' | 894 | 885 | 45 | A' | 840 | |||
20 | A' | 603 | 597 | -30 | A' | 627 | |||
21 | A' | 381 | 377 | -25 | A' | 402 | |||
22 | A' | 221 | 219 | 75 | A' | 144 | |||
23 | A" | 3008 | 2978 | 3 | A" | 2975 | |||
24 | A" | 1395 | 1381 | -90 | A" | 1471 | |||
25 | A" | 1005 | 995 | -14 | A" | 1009 | |||
26 | A" | 999 | 989 | -8 | A" | 997 | |||
27 | A" | 951 | 942 | 21 | A" | 921 | |||
28 | A" | 889 | 880 | -26 | A" | 906 | |||
29 | A" | 779 | 771 | -2 | A" | 773 | |||
30 | A" | 626 | 619 | -8 | A" | 627 | |||
31 | A" | 348 | 344 | -112 | A" | 456 | |||
32 | A" | 162 | 160 | -11 | A" | 171 | |||
33 | A" | 128 | 127 |
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.