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 | A1 | 3022 | 2828 | -703 | A1 | 3531 | |||
2 | A1 | 3013 | 2820 | -329 | A1 | 3149 | |||
3 | A1 | 2988 | 2797 | -331 | A1 | 3128 | |||
4 | A1 | 1975 | 1849 | 377 | A1 | 1472 | |||
5 | A1 | 1816 | 1700 | 299 | A1 | 1401 | |||
6 | A1 | 1313 | 1229 | 81 | A1 | 1148 | |||
7 | A1 | 1303 | 1219 | 145 | A1 | 1075 | |||
8 | A1 | 1213 | 1136 | 119 | A1 | 1017 | |||
9 | A1 | 744 | 696 | -186 | A1 | 882 | |||
10 | A2 | 1496 | 1400 | 536 | A2 | 864 | |||
11 | A2 | 1216 | 1138 | 446 | A2 | 692 | |||
12 | A2 | 544 | 509 | -105 | A2 | 614 | |||
13 | B1 | 1508 | 1411 | 585 | B1 | 827 | |||
14 | B1 | 1229 | 1150 | 428 | B1 | 722 | |||
15 | B1 | 968 | 906 | 285 | B1 | 621 | |||
16 | B1 | 549 | 513 | 39 | B1 | 475 | |||
17 | B2 | 3018 | 2825 | -318 | B2 | 3143 | |||
18 | B2 | 3000 | 2808 | -311 | B2 | 3119 | |||
19 | B2 | 1957 | 1832 | 313 | B2 | 1519 | |||
20 | B2 | 1818 | 1702 | 277 | B2 | 1424 | |||
21 | B2 | 1545 | 1446 | 158 | B2 | 1288 | |||
22 | B2 | 1365 | 1278 | 144 | B2 | 1134 | |||
23 | B2 | 1226 | 1148 | 99 | B2 | 1049 | |||
24 | B2 | 740 | 692 | -173 | B2 | 866 |
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.