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 | A1 | 3178 | 3095 | 130 | A1 | 2965 | |||
2 | A1 | 3079 | 2999 | 95 | A1 | 2904 | |||
3 | A1 | 2878 | 2804 | -76 | A1 | 2880 | |||
4 | A1 | 1416 | 1379 | -98 | A1 | 1477 | |||
5 | A1 | 1403 | 1367 | -27 | A1 | 1394 | |||
6 | A1 | 1168 | 1138 | -39 | A1 | 1177 | |||
7 | A1 | 924 | 900 | 103 | A1 | 797 | |||
8 | A1 | 479 | 466 | 40 | A1 | 426 | |||
9 | A2 | 3083 | 3003 | A2 | |||||
10 | A2 | 1408 | 1371 | A2 | |||||
11 | A2 | 963 | 938 | A2 | |||||
12 | A2 | 156 | 152 | -46 | A2 | 198 | |||
13 | E | 3180 | 3097 | 135 | E | 2962 | |||
14 | E | 3084 | 3004 | 53 | E | 2951 | |||
15 | E | 3079 | 2999 | 112 | E | 2887 | |||
16 | E | 1419 | 1382 | -86 | E | 1468 | |||
17 | E | 1409 | 1372 | -87 | E | 1459 | |||
18 | E | 1404 | 1368 | -3 | E | 1371 | |||
19 | E | 1311 | 1277 | -53 | E | 1330 | |||
20 | E | 1126 | 1097 | -69 | E | 1166 | |||
21 | E | 992 | 966 | 5 | E | 961 | |||
22 | E | 957 | 933 | 15 | E | 918 | |||
23 | E | 395 | 385 | 18 | E | 367 | |||
24 | E | 191 | 186 | -94 | E | 280 |
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.