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 | 3263 | 3185 | 24 | A1 | 3161 | |||
2 | A1 | 3222 | 3144 | 4 | A1 | 3140 | |||
3 | A1 | 1435 | 1401 | -90 | A1 | 1491 | |||
4 | A1 | 1370 | 1337 | -47 | A1 | 1384 | |||
5 | A1 | 1132 | 1105 | -35 | A1 | 1140 | |||
6 | A1 | 1053 | 1028 | -38 | A1 | 1066 | |||
7 | A1 | 956 | 934 | -61 | A1 | 995 | |||
8 | A1 | 842 | 822 | -49 | A1 | 871 | |||
9 | A2 | 638 | 623 | -215 | A2 | 838 | |||
10 | A2 | 595 | 580 | -148 | A2 | 728 | |||
11 | A2 | 276i | 270i | -873 | A2 | 603 | |||
12 | B1 | 714 | 697 | -166 | B1 | 863 | |||
13 | B1 | 669 | 653 | -92 | B1 | 745 | |||
14 | B1 | 564 | 551 | -62 | B1 | 613 | |||
15 | B2 | 3255 | 3177 | 23 | B2 | 3154 | |||
16 | B2 | 3208 | 3131 | 2 | B2 | 3129 | |||
17 | B2 | 1506 | 1470 | -86 | B2 | 1556 | |||
18 | B2 | 1254 | 1223 | -44 | B2 | 1267 | |||
19 | B2 | 1162 | 1135 | -45 | B2 | 1180 | |||
20 | B2 | 1020 | 996 | -44 | B2 | 1040 | |||
21 | B2 | 870 | 849 | -24 | B2 | 873 |
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.