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 | 2469 | 2365 | -59 | -36 | A1 | 2528 | 2401 | harmonic estimates |
2 | A1 | 2462 | 2358 | -28 | -5 | A1 | 2490 | 2363 | |
3 | A1 | 1078 | 1032 | -15 | -37 | A1 | 1093 | 1069 | |
4 | A1 | 995 | 954 | -5 | -24 | A1 | 1000 | 978 | |
5 | A1 | 552 | 529 | -28 | -43 | A1 | 580 | 572 | |
6 | A2 | 236 | 226 | ||||||
7 | E | 2553 | 2445 | 5 | 19 | E | 2548 | 2426 | |
8 | E | 2485 | 2380 | -30 | -28 | E | 2515 | 2408 | |
9 | E | 1136 | 1088 | -32 | -56 | E | 1168 | 1144 | |
10 | E | 1115 | 1068 | -15 | -34 | E | 1130 | 1102 | |
11 | E | 821 | 786 | -34 | -40 | E | 855 | 826 | |
12 | E | 370 | 354 | -82 | -93 | E | 452 | 447 |
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.