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' | 3016 | 3010 | 9 | A' | 3001 | |||
2 | A' | 3011 | 3005 | 70 | A' | 2935 | |||
3 | A' | 1813 | 1810 | -72 | A' | 1882 | |||
4 | A' | 1464 | 1462 | -13 | A' | 1475 | |||
5 | A' | 1407 | 1405 | -22 | A' | 1427 | |||
6 | A' | 1267 | 1265 | -54 | A' | 1319 | |||
7 | A' | 1165 | 1163 | -36 | A' | 1199 | |||
8 | A' | 1030 | 1028 | -65 | A' | 1093 | |||
9 | A' | 974 | 972 | -33 | A' | 1005 | |||
10 | A' | 863 | 861 | -63 | A' | 924 | |||
11 | A' | 832 | 830 | -61 | A' | 891 | |||
12 | A' | 710 | 708 | -38 | A' | 746 | |||
13 | A' | 462 | 461 | -52 | A' | 513 | |||
14 | A" | 3082 | 3076 | 48 | A" | 3028 | |||
15 | A" | 3066 | 3061 | 61 | A" | 3000 | |||
16 | A" | 1157 | 1155 | -29 | A" | 1184 | |||
17 | A" | 1097 | 1095 | -44 | A" | 1139 | |||
18 | A" | 1015 | 1013 | -33 | A" | 1046 | |||
19 | A" | 774 | 773 | -17 | A" | 790 | |||
20 | A" | 495 | 494 | 4 | A" | 490 | |||
21 | A" | 184 | 184 | 71 | A" | 113 |
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.