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 | 965 | 878 | -2653 | A1 | 3531 | |||
2 | A1 | 1095 | 997 | -2152 | A1 | 3149 | |||
3 | A1 | 1144 | 1042 | -2086 | A1 | 3128 | |||
4 | A1 | 1251 | 1139 | -333 | A1 | 1472 | |||
5 | A1 | 1524 | 1387 | -14 | A1 | 1401 | |||
6 | A1 | 1627 | 1481 | 333 | A1 | 1148 | |||
7 | A1 | 3389 | 3085 | 2011 | A1 | 1075 | |||
8 | A1 | 3412 | 3106 | 2089 | A1 | 1017 | |||
9 | A1 | 3914 | 3563 | 2682 | A1 | 882 | |||
10 | A2 | 676 | 615 | -249 | A2 | 864 | |||
11 | A2 | 816 | 743 | 51 | A2 | 692 | |||
12 | A2 | 1009 | 918 | 304 | A2 | 614 | |||
13 | B1 | 519 | 472 | -354 | B1 | 827 | |||
14 | B1 | 682 | 621 | -101 | B1 | 722 | |||
15 | B1 | 829 | 755 | 134 | B1 | 621 | |||
16 | B1 | 984 | 896 | 421 | B1 | 475 | |||
17 | B2 | 943 | 859 | -2284 | B2 | 3143 | |||
18 | B2 | 1151 | 1048 | -2071 | B2 | 3119 | |||
19 | B2 | 1235 | 1124 | -395 | B2 | 1519 | |||
20 | B2 | 1426 | 1299 | -126 | B2 | 1424 | |||
21 | B2 | 1568 | 1428 | 139 | B2 | 1288 | |||
22 | B2 | 1716 | 1562 | 428 | B2 | 1134 | |||
23 | B2 | 3377 | 3075 | 2026 | B2 | 1049 | |||
24 | B2 | 3406 | 3100 | 2235 | 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.