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 | 3041 | 3013 | 8 | A | 3005 | |||
2 | A | 3002 | 2975 | -11 | A | 2986 | |||
3 | A | 2989 | 2962 | -16 | A | 2978 | |||
4 | A | 1518 | 1504 | 39 | A | 1465 | |||
5 | A | 1423 | 1410 | -23 | A | 1433 | |||
6 | A | 1409 | 1396 | 23 | A | 1373 | |||
7 | A | 1326 | 1314 | -5 | A | 1319 | |||
8 | A | 1246 | 1234 | -16 | A | 1250 | |||
9 | A | 1124 | 1114 | -41 | A | 1155 | |||
10 | A | 1105 | 1095 | -30 | A | 1125 | |||
11 | A | 1084 | 1074 | -26 | A | 1100 | |||
12 | A | 1050 | 1041 | -35 | A | 1076 | |||
13 | A | 896 | 888 | -17 | A | 905 | |||
14 | A | 533 | 528 | -49 | A | 577 | |||
15 | A | 430 | 426 | -50 | A | 476 | |||
16 | A | 393 | 390 | -36 | A | 426 | |||
17 | A | 203 | 201 | -46 | A | 247 | |||
18 | A | 122 | 121 | 4 | A | 117 |
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.