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 | 3041 | 2900 | ||||||
2 | A1 | 2956 | 2818 | -73 | A1 | 2891 | |||
3 | A1 | 1508 | 1437 | 16 | A1 | 1421 | |||
4 | A1 | 1356 | 1292 | -12 | A1 | 1304 | |||
5 | A1 | 995 | 948 | 2 | A1 | 946 | |||
6 | A1 | 639 | 609 | -41 | A1 | 650 | |||
7 | A1 | 296 | 283 | -16 | A1 | 299 | |||
8 | A2 | 3052 | 2910 | A2 | |||||
9 | A2 | 1473 | 1405 | -16 | A2 | 1421 | |||
10 | A2 | 808 | 770 | A2 | |||||
11 | A2 | 178 | 169 | A2 | |||||
12 | E | 3052 | 2910 | -56 | E | 2966 | |||
13 | E | 3040 | 2898 | -54 | E | 2952 | |||
14 | E | 2958 | 2820 | -71 | E | 2891 | |||
15 | E | 1492 | 1423 | 2 | E | 1421 | |||
16 | E | 1485 | 1416 | -5 | E | 1421 | |||
17 | E | 1329 | 1267 | -25 | E | 1292 | |||
18 | E | 973 | 928 | -18 | E | 946 | |||
19 | E | 855 | 815 | -116 | E | 931 | |||
20 | E | 694 | 661 | -43 | E | 704 | |||
21 | E | 249 | 238 | E | |||||
22 | E | 202 | 193 | -66 | E | 259 |
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.