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 | 3229 | 3079 | -35 | A1 | 3114 | |||
2 | A1 | 3134 | 2989 | -59 | A1 | 3048 | |||
3 | A1 | 3123 | 2978 | ||||||
4 | A1 | 1523 | 1452 | -36 | A1 | 1488 | |||
5 | A1 | 1260 | 1202 | -43 | A1 | 1245 | |||
6 | A1 | 1019 | 972 | -94 | A1 | 1066 | |||
7 | A1 | 423 | 403 | -24 | A1 | 427 | |||
8 | A2 | 663 | 632 | ||||||
9 | A2 | 527 | 503 | -46 | A2 | 549 | |||
10 | B1 | 944 | 901 | -67 | B1 | 968 | |||
11 | B1 | 656 | 626 | -176 | B1 | 802 | |||
12 | B1 | 506 | 482 | -36 | B1 | 518 | |||
13 | B2 | 3226 | 3077 | -28 | B2 | 3105 | |||
14 | B2 | 3119 | 2975 | -41 | B2 | 3016 | |||
15 | B2 | 1507 | 1437 | -26 | B2 | 1463 | |||
16 | B2 | 1403 | 1338 | -51 | B2 | 1389 | |||
17 | B2 | 1162 | 1108 | -74 | B2 | 1182 | |||
18 | B2 | 928 | 885 |
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.