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 | A' | 3451 | 3432 | -15 | A' | 3447 | |||
2 | A' | 3229 | 3211 | 109 | A' | 3102 | |||
3 | A' | 1364 | 1357 | -84 | A' | 1441 | |||
4 | A' | 1296 | 1288 | -96 | A' | 1384 | |||
5 | A' | 1157 | 1151 | -108 | A' | 1259 | |||
6 | A' | 1091 | 1085 | -74 | A' | 1159 | |||
7 | A' | 997 | 992 | -92 | A' | 1084 | |||
8 | A' | 961 | 956 | -59 | A' | 1015 | |||
9 | A' | 922 | 917 | -85 | A' | 1002 | |||
10 | A' | 755 | 751 | -218 | A' | 969 | |||
11 | A' | 682 | 678 | -247 | A' | 925 | |||
12 | A" | 862 | 858 | -48 | A" | 906 | |||
13 | A" | 647 | 644 | -19 | A" | 663 | |||
14 | A" | 637 | 634 | -24 | A" | 658 | |||
15 | A" | 560 | 557 | -21 | A" | 578 |
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.