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 | 3262 | 3217 | 60 | A1 | 3157 | |||
2 | A1 | 1379 | 1360 | -58 | A1 | 1418 | |||
3 | A1 | 1273 | 1255 | -61 | A1 | 1316 | |||
4 | A1 | 1052 | 1037 | 1 | A1 | 1036 | |||
5 | A1 | 931 | 918 | -87 | A1 | 1005 | |||
6 | A1 | 781 | 770 | -102 | A1 | 872 | |||
7 | A2 | 889 | 877 | 53 | A2 | 824 | |||
8 | A2 | 629 | 620 | -15 | A2 | 635 | |||
9 | B1 | 841 | 829 | -10 | B1 | 839 | B1 B2 numbering changed | ||
10 | B1 | 592 | 584 | -47 | B1 | 631 | |||
11 | B2 | 3245 | 3201 | 57 | B2 | 3144 | B1 B2 numbering changed | ||
12 | B2 | 1490 | 1469 | -72 | B2 | 1541 | |||
13 | B2 | 1170 | 1154 | -22 | B2 | 1176 | |||
14 | B2 | 929 | 917 | -36 | B2 | 953 | |||
15 | B2 | 534 | 527 | -361 | B2 | 888 |
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.