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' | 3587 | 3587 | 497 | A' | 3090 | |||
2 | A' | 3524 | 3524 | 511 | A' | 3013 | |||
3 | A' | 3489 | 3489 | 498 | A' | 2991 | |||
4 | A' | 3442 | 3442 | 488 | A' | 2954 | |||
5 | A' | 3351 | 3351 | 480 | A' | 2871 | |||
6 | A' | 1880 | 1880 | 230 | A' | 1650 | |||
7 | A' | 1718 | 1718 | 248 | A' | 1470 | |||
8 | A' | 1630 | 1630 | 210 | A' | 1420 | |||
9 | A' | 1595 | 1595 | 217 | A' | 1378 | |||
10 | A' | 1438 | 1438 | 141 | A' | 1297 | |||
11 | A' | 1303 | 1303 | 132 | A' | 1171 | |||
12 | A' | 1040 | 1040 | 77 | A' | 963 | |||
13 | A' | 1009 | 1009 | 89 | A' | 920 | |||
14 | A' | 440 | 440 | 12 | A' | 428 | |||
15 | A" | 3500 | 3500 | 546 | A" | 2954 | |||
16 | A" | 1712 | 1712 | 269 | A" | 1443 | |||
17 | A" | 1185 | 1185 | 140 | A" | 1045 | |||
18 | A" | 1123 | 1123 | 132 | A" | 991 | |||
19 | A" | 1009 | 1009 | 97 | A" | 912 | |||
20 | A" | 617 | 617 | 39 | A" | 578 | |||
21 | A" | 168 | 168 | -6 | A" | 174 |
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.