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' | 3361 | 3274 | -58 | A' | 3332 | |||
2 | A' | 3186 | 3103 | 115 | A' | 2988 | |||
3 | A' | 3089 | 3008 | A' | |||||
4 | A' | 3014 | 2936 | A' | |||||
5 | A' | 2325 | 2265 | 149 | A' | 2116 | |||
6 | A' | 1415 | 1378 | -92 | A' | 1470 | |||
7 | A' | 1411 | 1374 | -72 | A' | 1446 | |||
8 | A' | 1379 | 1343 | -42 | A' | 1385 | |||
9 | A' | 1336 | 1301 | -21 | A' | 1322 | |||
10 | A' | 1115 | 1086 | 16 | A' | 1070 | |||
11 | A' | 1065 | 1037 | 29 | A' | 1008 | |||
12 | A' | 937 | 913 | 73 | A' | 840 | |||
13 | A' | 860 | 837 | 203 | A' | 634 | |||
14 | A' | 558 | 543 | 34 | A' | 509 | |||
15 | A' | 232 | 226 | 29 | A' | 197 | |||
16 | A" | 3087 | 3007 | 19 | A" | 2988 | |||
17 | A" | 2941 | 2865 | -74 | A" | 2939 | |||
18 | A" | 1403 | 1366 | -96 | A" | 1462 | |||
19 | A" | 1116 | 1087 | -174 | A" | 1261 | |||
20 | A" | 1011 | 985 | -105 | A" | 1090 | |||
21 | A" | 858 | 836 | 54 | A" | 782 | |||
22 | A" | 816 | 795 | 165 | A" | 630 | |||
23 | A" | 388 | 378 | 35 | A" | 344 | |||
24 | A" | 160 | 156 | -57 | A" | 213 |
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.