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 | 3486 | 3486 | 398 | A1 | 3088 | |||
2 | A1 | 3458 | 3458 | 407 | A1 | 3051 | |||
3 | A1 | 3376 | 3376 | 368 | A1 | 3008 | |||
4 | A1 | 1785 | 1785 | 153 | A1 | 1632 | |||
5 | A1 | 1650 | 1650 | 164 | A1 | 1486 | |||
6 | A1 | 1563 | 1563 | 114 | A1 | 1449 | |||
7 | A1 | 1469 | 1469 | 127 | A1 | 1342 | |||
8 | A1 | 1167 | 1167 | 85 | A1 | 1082 | |||
9 | A1 | 1044 | 1044 | 58 | A1 | 986 | |||
10 | A1 | 937 | 937 | 43 | A1 | 894 | |||
11 | A1 | 691 | 691 | 50 | A1 | 641 | |||
12 | A2 | 968 | 968 | A2 | |||||
13 | A2 | 827 | 827 | A2 | |||||
14 | A2 | 748 | 748 | 82 | A2 | 666 | |||
15 | A2 | 508 | 508 | 14 | A2 | 494 | |||
16 | B1 | 982 | 982 | 56 | B1 | 926 | |||
17 | B1 | 938 | 938 | 31 | B1 | 907 | |||
18 | B1 | 809 | 809 | 40 | B1 | 769 | |||
19 | B1 | 621 | 621 | 8 | B1 | 613 | |||
20 | B1 | 197 | 197 | B1 | |||||
21 | B2 | 3522 | 3522 | B2 | |||||
22 | B2 | 3479 | 3479 | 375 | B2 | 3104 | |||
23 | B2 | 3452 | 3452 | 377 | B2 | 3075 | |||
24 | B2 | 1718 | 1718 | 168 | B2 | 1550 | |||
25 | B2 | 1437 | 1437 | 123 | B2 | 1314 | |||
26 | B2 | 1330 | 1330 | 98 | B2 | 1232 | |||
27 | B2 | 1168 | 1168 | 91 | B2 | 1077 | |||
28 | B2 | 1021 | 1021 | 69 | B2 | 952 | |||
29 | B2 | 843 | 843 | 48 | B2 | 795 | |||
30 | B2 | 346 | 346 | -4 | B2 | 350 |
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.