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 | 2429 | 2352 | -99 | -49 | A1 | 2528 | 2401 | harmonic estimates |
2 | A1 | 2309 | 2236 | -181 | -127 | A1 | 2490 | 2363 | |
3 | A1 | 1079 | 1045 | -14 | -24 | A1 | 1093 | 1069 | |
4 | A1 | 979 | 948 | -21 | -30 | A1 | 1000 | 978 | |
5 | A1 | 385 | 373 | -195 | -199 | A1 | 580 | 572 | |
6 | A2 | 172 | 167 | ||||||
7 | E | 2543 | 2463 | -5 | 37 | E | 2548 | 2426 | |
8 | E | 2356 | 2281 | -159 | -127 | E | 2515 | 2408 | |
9 | E | 1127 | 1091 | -41 | -53 | E | 1168 | 1144 | |
10 | E | 1117 | 1081 | -13 | -21 | E | 1130 | 1102 | |
11 | E | 830 | 803 | -25 | -23 | E | 855 | 826 | |
12 | E | 349 | 338 | -103 | -109 | 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.