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 | 3930 | 3743 | 68 | A | 3675 | |||
2 | A | 3259 | 3104 | 2 | A | 3102 | |||
3 | A | 3198 | 3046 | 24 | A | 3022 | |||
4 | A | 3166 | 3016 | 21 | A | 2995 | |||
5 | A | 3055 | 2910 | -24 | A | 2934 | |||
6 | A | 3005 | 2863 | -3 | A | 2866 | |||
7 | A | 1751 | 1668 | 14 | A | 1654 | |||
8 | A | 1532 | 1459 | 6 | A | 1453 | |||
9 | A | 1485 | 1415 | 1 | A | 1414 | |||
10 | A | 1430 | 1363 | -21 | A | 1384 | |||
11 | A | 1324 | 1262 | -58 | A | 1320 | |||
12 | A | 1296 | 1235 | -58 | A | 1293 | |||
13 | A | 1247 | 1188 | -3 | A | 1191 | |||
14 | A | 1172 | 1117 | -15 | A | 1132 | |||
15 | A | 1101 | 1049 | -61 | A | 1110 | |||
16 | A | 1035 | 986 | -51 | A | 1038 | |||
17 | A | 984 | 937 | -58 | A | 995 | |||
18 | A | 972 | 926 | 7 | A | 919 | |||
19 | A | 927 | 883 | -2 | A | 885 | |||
20 | A | 662 | 630 | 25 | A | 606 | |||
21 | A | 459 | 437 | ||||||
22 | A | 337 | 321 | -56 | A | 377 | |||
23 | A | 251 | 239 | -38 | A | 277 | |||
24 | A | 115 | 110 | -78 | A | 188 |
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.