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 | 3893 | 3638 | -37 | A | 3675 | |||
2 | A | 3345 | 3125 | 23 | A | 3102 | |||
3 | A | 3264 | 3050 | 28 | A | 3022 | |||
4 | A | 3241 | 3029 | 34 | A | 2995 | |||
5 | A | 3121 | 2917 | -17 | A | 2934 | |||
6 | A | 3069 | 2868 | 2 | A | 2866 | |||
7 | A | 1748 | 1634 | -20 | A | 1654 | |||
8 | A | 1578 | 1474 | 21 | A | 1453 | |||
9 | A | 1521 | 1421 | 7 | A | 1414 | |||
10 | A | 1464 | 1368 | -16 | A | 1384 | |||
11 | A | 1341 | 1253 | -67 | A | 1320 | |||
12 | A | 1304 | 1218 | -75 | A | 1293 | |||
13 | A | 1264 | 1181 | -10 | A | 1191 | |||
14 | A | 1192 | 1114 | -18 | A | 1132 | |||
15 | A | 1102 | 1029 | -81 | A | 1110 | |||
16 | A | 1045 | 977 | -61 | A | 1038 | |||
17 | A | 997 | 932 | -63 | A | 995 | |||
18 | A | 950 | 888 | -31 | A | 919 | |||
19 | A | 947 | 885 | -0 | A | 885 | |||
20 | A | 665 | 621 | 15 | A | 606 | |||
21 | A | 452 | 423 | ||||||
22 | A | 339 | 317 | -61 | A | 377 | |||
23 | A | 275 | 257 | -20 | A | 277 | |||
24 | A | 114 | 106 | -82 | 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.