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' | 3154 | 3057 | 22 | A' | 3035 | |||
2 | A' | 3150 | 3053 | 22 | A' | 3031 | |||
3 | A' | 3057 | 2963 | -3 | A' | 2966 | |||
4 | A' | 3048 | 2954 | -10 | A' | 2964 | |||
5 | A' | 1750 | 1696 | -75 | A' | 1771 | |||
6 | A' | 1579 | 1531 | 71 | A' | 1460 | |||
7 | A' | 1550 | 1503 | 63 | A' | 1440 | |||
8 | A' | 1504 | 1458 | 28 | A' | 1430 | |||
9 | A' | 1457 | 1413 | 38 | A' | 1375 | |||
10 | A' | 1256 | 1217 | -31 | A' | 1248 | |||
11 | A' | 1197 | 1160 | 1 | A' | 1159 | |||
12 | A' | 1076 | 1043 | -17 | A' | 1060 | |||
13 | A' | 971 | 941 | -39 | A' | 980 | |||
14 | A' | 804 | 780 | -64 | A' | 844 | |||
15 | A' | 629 | 610 | -29 | A' | 639 | |||
16 | A' | 405 | 392 | -37 | A' | 429 | |||
17 | A' | 270 | 261 | -42 | A' | 303 | |||
18 | A" | 3119 | 3023 | 18 | A" | 3005 | |||
19 | A" | 3110 | 3014 | 20 | A" | 2994 | |||
20 | A" | 1563 | 1515 | 55 | A" | 1460 | |||
21 | A" | 1557 | 1509 | 79 | A" | 1430 | |||
22 | A" | 1178 | 1141 | -46 | A" | 1187 | |||
23 | A" | 1113 | 1078 | 42 | A" | 1036 | |||
24 | A" | 589 | 571 | -36 | A" | 607 | |||
25 | A" | 169 | 164 | -23 | A" | 187 | |||
26 | A" | 105 | 101 | -35 | A" | 136 | |||
27 | A" | 95 | 92 | -18 | A" | 110 |
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.