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 | 3790 | 3587 | -88 | A | 3675 | |||
2 | A | 3269 | 3094 | -8 | A | 3102 | |||
3 | A | 3203 | 3032 | 10 | A | 3022 | |||
4 | A | 3183 | 3013 | 18 | A | 2995 | |||
5 | A | 3065 | 2901 | -33 | A | 2934 | |||
6 | A | 3022 | 2861 | -5 | A | 2866 | |||
7 | A | 1764 | 1669 | 16 | A | 1654 | |||
8 | A | 1574 | 1490 | 37 | A | 1453 | |||
9 | A | 1520 | 1438 | 24 | A | 1414 | |||
10 | A | 1466 | 1388 | 5 | A | 1384 | |||
11 | A | 1342 | 1270 | -50 | A | 1320 | |||
12 | A | 1306 | 1236 | -57 | A | 1293 | |||
13 | A | 1276 | 1208 | 17 | A | 1191 | |||
14 | A | 1192 | 1129 | -3 | A | 1132 | |||
15 | A | 1116 | 1056 | -54 | A | 1110 | |||
16 | A | 1030 | 975 | -63 | A | 1038 | |||
17 | A | 1001 | 948 | -47 | A | 995 | |||
18 | A | 949 | 898 | -21 | A | 919 | |||
19 | A | 943 | 893 | 8 | A | 885 | |||
20 | A | 658 | 622 | 17 | A | 606 | |||
21 | A | 455 | 431 | ||||||
22 | A | 339 | 320 | -57 | A | 377 | |||
23 | A | 280 | 265 | -13 | A | 277 | |||
24 | A | 111 | 105 | -83 | 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.