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' | 3503 | 3503 | 527 | A1' | 2976 | |||
2 | A1' | 3421 | 3421 | 534 | A1' | 2887 | |||
3 | A1' | 1717 | 1717 | 207 | A1' | 1509 | |||
4 | A1' | 1260 | 1260 | 154 | A1' | 1107 | |||
5 | A1' | 1002 | 1002 | 104 | A1' | 898 | |||
6 | A1" | 1116 | 1116 | A1" | 15 | ||||
7 | A2' | 3558 | 3558 | A2' | 6 | ||||
8 | A2' | 1041 | 1041 | A2' | 7 | ||||
9 | A2" | 3494 | 3494 | 518 | A2" | 2976 | 16 | ||
10 | A2" | 1439 | 1439 | 219 | A2" | 1220 | 17 | ||
11 | A2" | 981 | 981 | 149 | A2" | 832 | 18 | ||
12 | E' | 3562 | 3562 | 586 | E' | 2976 | 8 | ||
13 | E' | 3424 | 3424 | 537 | E' | 2887 | 9 | ||
14 | E' | 1678 | 1678 | 222 | E' | 1456 | 10 | ||
15 | E' | 1419 | 1419 | 188 | E' | 1232 | 11 | ||
16 | E' | 1201 | 1201 | 103 | E' | 1098 | 12 | ||
17 | E' | 1018 | 1018 | 131 | E' | 886 | 13 | ||
18 | E' | 577 | 577 | 37 | E' | 540 | 14 | ||
19 | E" | 1330 | 1330 | E" | |||||
20 | E" | 1307 | 1307 | E" | |||||
21 | E" | 1125 | 1125 | 118 | E" | 1006 | |||
22 | E" | 926 | 926 | 216 | E" | 711 |
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.