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 | 3038 | 2921 | 12 | A1 | 2909 | |||
2 | A1 | 1429 | 1374 | -7 | A1 | 1381 | |||
3 | A1 | 738 | 710 | -23 | A1 | 733 | |||
4 | A2 | 239 | 230 | 32 | A2 | 198 | |||
5 | E | 3112 | 2992 | 37 | E | 2955 | |||
6 | E | 1485 | 1428 | -23 | E | 1451 | |||
7 | E | 1089 | 1047 | 48 | E | 999 | |||
8 | E | 331 | 318 | -17 | E | 335 | |||
9 | T1 | 3110 | 2990 | 15 | T1 | 2975 | |||
10 | T1 | 1477 | 1420 | -41 | T1 | 1461 | |||
11 | T1 | 957 | 920 | -12 | T1 | 932 | |||
12 | T1 | 310 | 298 | 95 | T1 | 203 | |||
13 | T2 | 3115 | 2995 | 36 | T2 | 2959 | |||
14 | T2 | 3031 | 2914 | 38 | T2 | 2876 | |||
15 | T2 | 1516 | 1458 | -17 | T2 | 1475 | |||
16 | T2 | 1389 | 1335 | -37 | T2 | 1372 | |||
17 | T2 | 1280 | 1230 | -26 | T2 | 1256 | |||
18 | T2 | 941 | 905 | -20 | T2 | 925 | |||
19 | T2 | 415 | 399 | -19 | T2 | 418 |
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.