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 | 4226 | 3451 | -224 | A | 3675 | |||
2 | A | 3809 | 3110 | 8 | A | 3102 | |||
3 | A | 3717 | 3035 | 13 | A | 3022 | |||
4 | A | 3652 | 2982 | -13 | A | 2995 | |||
5 | A | 3646 | 2977 | 43 | A | 2934 | |||
6 | A | 3530 | 2882 | 16 | A | 2866 | |||
7 | A | 2070 | 1690 | 36 | A | 1654 | |||
8 | A | 1829 | 1494 | 41 | A | 1453 | |||
9 | A | 1778 | 1452 | 38 | A | 1414 | |||
10 | A | 1705 | 1392 | 8 | A | 1384 | |||
11 | A | 1542 | 1259 | -61 | A | 1320 | |||
12 | A | 1516 | 1238 | -55 | A | 1293 | |||
13 | A | 1449 | 1183 | -8 | A | 1191 | |||
14 | A | 1326 | 1083 | -49 | A | 1132 | |||
15 | A | 1316 | 1075 | -35 | A | 1110 | |||
16 | A | 1242 | 1014 | -24 | A | 1038 | |||
17 | A | 1163 | 949 | -46 | A | 995 | |||
18 | A | 1118 | 913 | -7 | A | 919 | |||
19 | A | 1054 | 861 | -24 | A | 885 | |||
20 | A | 751 | 613 | 8 | A | 606 | |||
21 | A | 484 | 395 | ||||||
22 | A | 364 | 297 | -80 | A | 377 | |||
23 | A | 336 | 274 | -3 | A | 277 | |||
24 | A | 90 | 73 | -115 | 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.