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' | 3198 | 3029 | -6 | A' | 3035 | |||
2 | A' | 3189 | 3021 | -10 | A' | 3031 | |||
3 | A' | 3081 | 2918 | -48 | A' | 2966 | |||
4 | A' | 3066 | 2904 | -60 | A' | 2964 | |||
5 | A' | 1829 | 1733 | -38 | A' | 1771 | |||
6 | A' | 1571 | 1488 | 28 | A' | 1460 | |||
7 | A' | 1527 | 1446 | 6 | A' | 1440 | |||
8 | A' | 1507 | 1427 | -3 | A' | 1430 | |||
9 | A' | 1442 | 1366 | -9 | A' | 1375 | |||
10 | A' | 1291 | 1223 | -25 | A' | 1248 | |||
11 | A' | 1203 | 1139 | -20 | A' | 1159 | |||
12 | A' | 1097 | 1039 | -21 | A' | 1060 | |||
13 | A' | 1001 | 949 | -31 | A' | 980 | |||
14 | A' | 845 | 800 | -44 | A' | 844 | |||
15 | A' | 648 | 614 | -25 | A' | 639 | |||
16 | A' | 408 | 386 | -43 | A' | 429 | |||
17 | A' | 272 | 257 | -46 | A' | 303 | |||
18 | A" | 3145 | 2979 | -26 | A" | 3005 | |||
19 | A" | 3126 | 2961 | -33 | A" | 2994 | |||
20 | A" | 1552 | 1470 | 10 | A" | 1460 | |||
21 | A" | 1535 | 1454 | 24 | A" | 1430 | |||
22 | A" | 1185 | 1122 | -65 | A" | 1187 | |||
23 | A" | 1103 | 1045 | 9 | A" | 1036 | |||
24 | A" | 602 | 570 | -37 | A" | 607 | |||
25 | A" | 167 | 158 | -29 | A" | 187 | |||
26 | A" | 30i | 28i | -164 | A" | 136 | |||
27 | A" | 89i | 84i | -194 | A" | 110 |
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.