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 | 3205 | 3095 | 1 | A1 | 3094 | |||
2 | A1 | 3170 | 3061 | -10 | A1 | 3071 | |||
3 | A1 | 2020 | 1951 | 91 | A1 | 1860 | |||
4 | A1 | 1482 | 1431 | 16 | A1 | 1415 | |||
5 | A1 | 1325 | 1280 | 9 | A1 | 1271 | |||
6 | A1 | 1141 | 1102 | 47 | A1 | 1055 | |||
7 | A1 | 1078 | 1041 | 31 | A1 | 1010 | |||
8 | A1 | 995 | 961 | -21 | A1 | 982 | |||
9 | A1 | 593 | 573 | -27 | A1 | 600 | |||
10 | A2 | 967 | 934 | A2 | |||||
11 | A2 | 879 | 849 | A2 | |||||
12 | A2 | 557 | 538 | A2 | |||||
13 | A2 | 358 | 346 | A2 | |||||
14 | B1 | 929 | 897 | 59 | B1 | 838 | |||
15 | B1 | 769 | 742 | 5 | B1 | 737 | |||
16 | B1 | 380 | 367 | -21 | B1 | 388 | |||
17 | B2 | 3200 | 3090 | 4 | B2 | 3086 | |||
18 | B2 | 3142 | 3034 | -15 | B2 | 3049 | |||
19 | B2 | 1466 | 1416 | -35 | B2 | 1451 | |||
20 | B2 | 1408 | 1360 | -34 | B2 | 1394 | |||
21 | B2 | 1254 | 1211 | -96 | B2 | 1307 | |||
22 | B2 | 1095 | 1057 | -37 | B2 | 1094 | |||
23 | B2 | 796 | 769 | -80 | B2 | 849 | |||
24 | B2 | 302 | 292 | -180 | B2 | 472 |
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.