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 | 2697 | 2423 | 169 | 22 | A1 | 2528 | 2401 | harmonic estimates |
2 | A1 | 2570 | 2310 | 80 | -53 | A1 | 2490 | 2363 | |
3 | A1 | 1219 | 1096 | 126 | 27 | A1 | 1093 | 1069 | |
4 | A1 | 1135 | 1020 | 135 | 42 | A1 | 1000 | 978 | |
5 | A1 | 423 | 380 | -157 | -192 | A1 | 580 | 572 | |
6 | A2 | 224 | 201 | ||||||
7 | E | 2702 | 2428 | 154 | 2 | E | 2548 | 2426 | |
8 | E | 2635 | 2367 | 120 | -41 | E | 2515 | 2408 | |
9 | E | 1268 | 1139 | 100 | -5 | E | 1168 | 1144 | |
10 | E | 1251 | 1124 | 121 | 22 | E | 1130 | 1102 | |
11 | E | 924 | 830 | 69 | 4 | E | 855 | 826 | |
12 | E | 410 | 369 | -42 | -78 | 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.