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' | 3331 | 3134 | 74 | A' | 3060 | |||
2 | A' | 3256 | 3063 | 3 | A' | 3060 | |||
3 | A' | 3240 | 3047 | 32 | A' | 3015 | |||
4 | A' | 3229 | 3037 | 39 | A' | 2998 | |||
5 | A' | 3227 | 3036 | 38 | A' | 2998 | |||
6 | A' | 3212 | 3022 | 84 | A' | 2938 | |||
7 | A' | 3112 | 2928 | 9 | A' | 2919 | |||
8 | A' | 1735 | 1632 | -24 | A' | 1656 | |||
9 | A' | 1668 | 1569 | -33 | A' | 1602 | |||
10 | A' | 1538 | 1446 | 1 | A' | 1445 | |||
11 | A' | 1505 | 1416 | -19 | A' | 1435 | |||
12 | A' | 1457 | 1370 | -21 | A' | 1391 | |||
13 | A' | 1418 | 1334 | -23 | A' | 1357 | |||
14 | A' | 1345 | 1265 | -35 | A' | 1300 | |||
15 | A' | 1312 | 1234 | -20 | A' | 1254 | |||
16 | A' | 1214 | 1142 | -27 | A' | 1169 | |||
17 | A' | 1085 | 1020 | -5 | A' | 1025 | |||
18 | A' | 988 | 929 | -35 | A' | 964 | |||
19 | A' | 914 | 859 | 19 | A' | 840 | |||
20 | A' | 619 | 582 | -45 | A' | 627 | |||
21 | A' | 390 | 367 | -35 | A' | 402 | |||
22 | A' | 225 | 212 | 68 | A' | 144 | |||
23 | A" | 3185 | 2995 | 20 | A" | 2975 | |||
24 | A" | 1520 | 1429 | -42 | A" | 1471 | |||
25 | A" | 1073 | 1009 | 0 | A" | 1009 | |||
26 | A" | 1016 | 955 | -42 | A" | 997 | |||
27 | A" | 954 | 897 | -24 | A" | 921 | |||
28 | A" | 892 | 839 | -67 | A" | 906 | |||
29 | A" | 777 | 731 | -42 | A" | 773 | |||
30 | A" | 619 | 582 | -45 | A" | 627 | |||
31 | A" | 330 | 311 | -145 | A" | 456 | |||
32 | A" | 99 | 93 | -78 | A" | 171 | |||
33 | A" | 86 | 81 |
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.