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' | 3103 | 3083 | 48 | A' | 3035 | |||
2 | A' | 3076 | 3056 | 25 | A' | 3031 | |||
3 | A' | 3002 | 2983 | 17 | A' | 2966 | |||
4 | A' | 2988 | 2969 | 5 | A' | 2964 | |||
5 | A' | 1697 | 1686 | -85 | A' | 1771 | |||
6 | A' | 1519 | 1509 | 49 | A' | 1460 | |||
7 | A' | 1496 | 1486 | 46 | A' | 1440 | |||
8 | A' | 1409 | 1400 | -30 | A' | 1430 | |||
9 | A' | 1398 | 1389 | 14 | A' | 1375 | |||
10 | A' | 1164 | 1156 | -92 | A' | 1248 | |||
11 | A' | 1144 | 1136 | -23 | A' | 1159 | |||
12 | A' | 994 | 987 | -73 | A' | 1060 | |||
13 | A' | 924 | 918 | -62 | A' | 980 | |||
14 | A' | 752 | 747 | -97 | A' | 844 | |||
15 | A' | 603 | 599 | -40 | A' | 639 | |||
16 | A' | 409 | 407 | -22 | A' | 429 | |||
17 | A' | 287 | 286 | -17 | A' | 303 | |||
18 | A" | 3063 | 3043 | 38 | A" | 3005 | |||
19 | A" | 3054 | 3034 | 40 | A" | 2994 | |||
20 | A" | 1529 | 1519 | 59 | A" | 1460 | |||
21 | A" | 1508 | 1498 | 68 | A" | 1430 | |||
22 | A" | 1109 | 1102 | -85 | A" | 1187 | |||
23 | A" | 1061 | 1054 | 18 | A" | 1036 | |||
24 | A" | 565 | 561 | -46 | A" | 607 | |||
25 | A" | 167 | 166 | -21 | A" | 187 | |||
26 | A" | 88 | 87 | -49 | A" | 136 | |||
27 | A" | 34 | 33 | -77 | 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.