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' | 3624 | 3221 | 105 | A' | 3116 | |||
2 | A' | 3621 | 3219 | 117 | A' | 3102 | |||
3 | A' | 3510 | 3120 | 70 | A' | 3050 | |||
4 | A' | 3464 | 3079 | 49 | A' | 3030 | |||
5 | A' | 3460 | 3076 | 59 | A' | 3017 | |||
6 | A' | 1805 | 1605 | -30 | A' | 1635 | |||
7 | A' | 1739 | 1545 | -42 | A' | 1587 | |||
8 | A' | 1583 | 1407 | -3 | A' | 1410 | |||
9 | A' | 1524 | 1354 | -16 | A' | 1370 | |||
10 | A' | 1412 | 1255 | -35 | A' | 1290 | |||
11 | A' | 1357 | 1206 | -14 | A' | 1220 | |||
12 | A' | 1112 | 988 | -37 | A' | 1025 | |||
13 | A' | 969 | 862 | -22 | A' | 884 | |||
14 | A' | 691 | 615 | -20 | A' | 635 | |||
15 | A' | 536 | 476 | -39 | A' | 515 | |||
16 | A' | 378 | 336 | -52 | A' | 388 | |||
17 | A' | 236 | 210 | -50 | A' | 260 | |||
18 | A" | 1117 | 993 | 16 | A" | 977 | |||
19 | A" | 991 | 881 | -50 | A" | 931 | |||
20 | A" | 947 | 842 | -84 | A" | 926 | |||
21 | A" | 824 | 732 | -4 | A" | 736 | |||
22 | A" | 714 | 635 | A" | |||||
23 | A" | 405 | 360 | -47 | A" | 407 | |||
24 | A" | 119 | 106 | -38 | A" | 144 |
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.