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' | 3615 | 3615 | 555 | A' | 3060 | |||
2 | A' | 3563 | 3563 | 503 | A' | 3060 | |||
3 | A' | 3525 | 3525 | 510 | A' | 3015 | |||
4 | A' | 3519 | 3519 | 521 | A' | 2998 | |||
5 | A' | 3497 | 3497 | 499 | A' | 2998 | |||
6 | A' | 3461 | 3461 | 523 | A' | 2938 | |||
7 | A' | 3372 | 3372 | 453 | A' | 2919 | |||
8 | A' | 1918 | 1918 | 262 | A' | 1656 | |||
9 | A' | 1860 | 1860 | 258 | A' | 1602 | |||
10 | A' | 1689 | 1689 | 244 | A' | 1445 | |||
11 | A' | 1601 | 1601 | 166 | A' | 1435 | |||
12 | A' | 1580 | 1580 | 189 | A' | 1391 | |||
13 | A' | 1515 | 1515 | 158 | A' | 1357 | |||
14 | A' | 1409 | 1409 | 109 | A' | 1300 | |||
15 | A' | 1368 | 1368 | 114 | A' | 1254 | |||
16 | A' | 1267 | 1267 | 98 | A' | 1169 | |||
17 | A' | 1137 | 1137 | 112 | A' | 1025 | |||
18 | A' | 1043 | 1043 | 79 | A' | 964 | |||
19 | A' | 960 | 960 | 120 | A' | 840 | |||
20 | A' | 642 | 642 | 15 | A' | 627 | |||
21 | A' | 399 | 399 | -3 | A' | 402 | |||
22 | A' | 220 | 220 | 76 | A' | 144 | |||
23 | A" | 3516 | 3516 | 541 | A" | 2975 | |||
24 | A" | 1681 | 1681 | 210 | A" | 1471 | |||
25 | A" | 1164 | 1164 | 155 | A" | 1009 | |||
26 | A" | 1147 | 1147 | 150 | A" | 997 | |||
27 | A" | 1101 | 1101 | 180 | A" | 921 | |||
28 | A" | 1029 | 1029 | 123 | A" | 906 | |||
29 | A" | 858 | 858 | 85 | A" | 773 | |||
30 | A" | 682 | 682 | 55 | A" | 627 | |||
31 | A" | 373 | 373 | -83 | A" | 456 | |||
32 | A" | 127 | 127 | -44 | A" | 171 | |||
33 | A" | 67 | 67 |
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.