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' | 3194 | 3070 | 12 | A' | 3058 | |||
2 | A' | 3163 | 3040 | 45 | A' | 2995 | |||
3 | A' | 3137 | 3015 | 52 | A' | 2963 | |||
4 | A' | 3047 | 2929 | -9 | A' | 2938 | |||
5 | A' | 2872 | 2760 | -45 | A' | 2805 | |||
6 | A' | 1823 | 1753 | 33 | A' | 1720 | |||
7 | A' | 1736 | 1669 | 20 | A' | 1649 | |||
8 | A' | 1449 | 1393 | -62 | A' | 1455 | |||
9 | A' | 1388 | 1334 | -57 | A' | 1391 | |||
10 | A' | 1382 | 1328 | -47 | A' | 1375 | |||
11 | A' | 1301 | 1250 | -54 | A' | 1304 | |||
12 | A' | 1247 | 1198 | -55 | A' | 1253 | |||
13 | A' | 1159 | 1114 | -33 | A' | 1147 | |||
14 | A' | 1114 | 1070 | -4 | A' | 1074 | |||
15 | A' | 933 | 897 | -76 | A' | 973 | |||
16 | A' | 539 | 518 | -21 | A' | 539 | |||
17 | A' | 451 | 434 | -30 | A' | 464 | |||
18 | A' | 192 | 184 | -46 | A' | 230 | |||
19 | A" | 3112 | 2992 | 12 | A" | 2980 | |||
20 | A" | 1443 | 1387 | -68 | A" | 1455 | |||
21 | A" | 1054 | 1014 | -28 | A" | 1042 | |||
22 | A" | 1029 | 989 | 16 | A" | 973 | |||
23 | A" | 1003 | 964 | 36 | A" | 928 | |||
24 | A" | 793 | 762 | -18 | A" | 780 | |||
25 | A" | 304 | 292 | -3 | A" | 295 | |||
26 | A" | 207 | 199 | 26 | A" | 173 | |||
27 | A" | 133 | 128 | 6 | A" | 122 |
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.