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 | 3175 | 3021 | 11 | A1 | 3010 | |||
2 | A1 | 3170 | 3016 | 14 | A1 | 3002 | |||
3 | A1 | 1838 | 1749 | 6 | A1 | 1743 | |||
4 | A1 | 1499 | 1426 | -11 | A1 | 1437 | |||
5 | A1 | 1458 | 1387 | -23 | A1 | 1410 | |||
6 | A1 | 1071 | 1019 | -17 | A1 | 1036 | |||
7 | A1 | 1034 | 984 | -18 | A1 | 1002 | |||
8 | A1 | 751 | 714 | -9 | A1 | 723 | |||
9 | A2 | 3256 | 3098 | 47 | A2 | 3051 | |||
10 | A2 | 1176 | 1119 | -25 | A2 | 1144 | |||
11 | A2 | 968 | 921 | -16 | A2 | 937 | |||
12 | A2 | 625 | 595 | -21 | A2 | 616 | |||
13 | B1 | 3268 | 3110 | 39 | B1 | 3071 | |||
14 | B1 | 1105 | 1052 | -20 | B1 | 1072 | |||
15 | B1 | 919 | 874 | -15 | B1 | 889 | |||
16 | B1 | 761 | 724 | -24 | B1 | 748 | |||
17 | B1 | 280 | 266 | -94 | B1 | 360 | |||
18 | B2 | 3271 | 3112 | 26 | B2 | 3086 | |||
19 | B2 | 3166 | 3013 | 14 | B2 | 2999 | |||
20 | B2 | 1462 | 1391 | 38 | B2 | 1353 | |||
21 | B2 | 1150 | 1094 | -80 | B2 | 1174 | |||
22 | B2 | 1074 | 1022 | -103 | B2 | 1125 | |||
23 | B2 | 920 | 875 | 83 | B2 | 792 | |||
24 | B2 | 351 | 334 | 44 | B2 | 290 |
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.