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' | 3156 | 3112 | 67 | A' | 3045 | |||
2 | A' | 3050 | 3008 | 39 | A' | 2969 | |||
3 | A' | 3015 | 2973 | 30 | A' | 2943 | |||
4 | A' | 1666 | 1643 | -111 | A' | 1754 | |||
5 | A' | 1486 | 1466 | 12 | A' | 1454 | |||
6 | A' | 1431 | 1411 | -34 | A' | 1445 | |||
7 | A' | 1351 | 1332 | -39 | A' | 1371 | |||
8 | A' | 1160 | 1144 | -63 | A' | 1207 | |||
9 | A' | 1106 | 1090 | -76 | A' | 1166 | |||
10 | A' | 854 | 842 | -83 | A' | 925 | |||
11 | A' | 727 | 717 | -50 | A' | 767 | |||
12 | A' | 274 | 270 | -48 | A' | 318 | |||
13 | A" | 3106 | 3063 | 51 | A" | 3012 | |||
14 | A" | 1475 | 1455 | 12 | A" | 1443 | |||
15 | A" | 1124 | 1108 | -60 | A" | 1168 | |||
16 | A" | 973 | 959 | -73 | A" | 1032 | |||
17 | A" | 344 | 340 | 8 | A" | 332 | |||
18 | A" | 64 | 63 | -67 | A" | 130 |
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.