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 | 3136 | 2991 | -123 | A1 | 3114 | |||
2 | A1 | 3040 | 2900 | -148 | A1 | 3048 | |||
3 | A1 | 3020 | 2880 | ||||||
4 | A1 | 1506 | 1436 | -52 | A1 | 1488 | |||
5 | A1 | 1240 | 1182 | -63 | A1 | 1245 | |||
6 | A1 | 999 | 953 | -113 | A1 | 1066 | |||
7 | A1 | 417 | 398 | -29 | A1 | 427 | |||
8 | A2 | 640 | 610 | ||||||
9 | A2 | 501 | 478 | -71 | A2 | 549 | |||
10 | B1 | 896 | 854 | -114 | B1 | 968 | |||
11 | B1 | 614 | 586 | -216 | B1 | 802 | |||
12 | B1 | 482 | 460 | -58 | B1 | 518 | |||
13 | B2 | 3130 | 2985 | -120 | B2 | 3105 | |||
14 | B2 | 3018 | 2878 | -138 | B2 | 3016 | |||
15 | B2 | 1488 | 1419 | -44 | B2 | 1463 | |||
16 | B2 | 1396 | 1331 | -58 | B2 | 1389 | |||
17 | B2 | 1155 | 1102 | -80 | B2 | 1182 | |||
18 | B2 | 925 | 882 |
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.