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 | 3212 | 3072 | ||||||
2 | A1 | 3056 | 2923 | ||||||
3 | A1 | 1445 | 1382 | ||||||
4 | A1 | 1358 | 1299 | -16 | A1 | 1315 | |||
5 | A1 | 1072 | 1025 | -19 | A1 | 1044 | |||
6 | A1 | 703 | 673 | -5 | A1 | 678 | |||
7 | A1 | 281 | 269 | -15 | A1 | 284 | |||
8 | A2 | 3138 | 3002 | ||||||
9 | A2 | 1406 | 1345 | ||||||
10 | A2 | 883 | 845 | ||||||
11 | A2 | 14i | 13i | ||||||
12 | B1 | 3140 | 3003 | ||||||
13 | B1 | 1436 | 1373 | ||||||
14 | B1 | 839 | 802 | ||||||
15 | B1 | 119 | 113 | -59 | B1 | 172 | |||
16 | B2 | 3210 | 3071 | ||||||
17 | B2 | 3046 | 2914 | ||||||
18 | B2 | 1412 | 1351 | ||||||
19 | B2 | 1336 | 1278 | ||||||
20 | B2 | 930 | 890 | ||||||
21 | B2 | 742 | 710 |
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.