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' | 3100 | 3075 | 40 | A' | 3035 | |||
2 | A' | 3095 | 3070 | 39 | A' | 3031 | |||
3 | A' | 2992 | 2968 | 2 | A' | 2966 | |||
4 | A' | 2991 | 2967 | 3 | A' | 2964 | |||
5 | A' | 1754 | 1739 | -32 | A' | 1771 | |||
6 | A' | 1485 | 1473 | 13 | A' | 1460 | |||
7 | A' | 1466 | 1454 | 14 | A' | 1440 | |||
8 | A' | 1445 | 1433 | 3 | A' | 1430 | |||
9 | A' | 1377 | 1366 | -9 | A' | 1375 | |||
10 | A' | 1215 | 1205 | -43 | A' | 1248 | |||
11 | A' | 1176 | 1167 | 8 | A' | 1159 | |||
12 | A' | 1027 | 1019 | -41 | A' | 1060 | |||
13 | A' | 953 | 945 | -35 | A' | 980 | |||
14 | A' | 816 | 810 | -34 | A' | 844 | |||
15 | A' | 619 | 614 | -25 | A' | 639 | |||
16 | A' | 408 | 405 | -24 | A' | 429 | |||
17 | A' | 272 | 270 | -33 | A' | 303 | |||
18 | A" | 3059 | 3034 | 29 | A" | 3005 | |||
19 | A" | 3048 | 3023 | 29 | A" | 2994 | |||
20 | A" | 1471 | 1459 | -1 | A" | 1460 | |||
21 | A" | 1468 | 1457 | 27 | A" | 1430 | |||
22 | A" | 1143 | 1134 | -53 | A" | 1187 | |||
23 | A" | 1041 | 1033 | -3 | A" | 1036 | |||
24 | A" | 579 | 575 | -32 | A" | 607 | |||
25 | A" | 176 | 174 | -13 | A" | 187 | |||
26 | A" | 115 | 114 | -22 | A" | 136 | |||
27 | A" | 23 | 23 | -87 | 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.