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 | 3386 | 3074 | -20 | A1 | 3094 | |||
2 | A1 | 3350 | 3042 | -29 | A1 | 3071 | |||
3 | A1 | 2205 | 2002 | 142 | A1 | 1860 | |||
4 | A1 | 1590 | 1443 | 28 | A1 | 1415 | |||
5 | A1 | 1389 | 1261 | -10 | A1 | 1271 | |||
6 | A1 | 1229 | 1116 | 61 | A1 | 1055 | |||
7 | A1 | 1086 | 986 | -24 | A1 | 1010 | |||
8 | A1 | 1068 | 969 | -13 | A1 | 982 | |||
9 | A1 | 666 | 605 | 5 | A1 | 600 | |||
10 | A2 | 1084 | 984 | A2 | |||||
11 | A2 | 956 | 868 | A2 | |||||
12 | A2 | 626 | 568 | A2 | |||||
13 | A2 | 435 | 395 | A2 | |||||
14 | B1 | 1037 | 941 | 103 | B1 | 838 | |||
15 | B1 | 827 | 751 | 14 | B1 | 737 | |||
16 | B1 | 426 | 387 | -1 | B1 | 388 | |||
17 | B2 | 3382 | 3071 | -15 | B2 | 3086 | |||
18 | B2 | 3331 | 3025 | -24 | B2 | 3049 | |||
19 | B2 | 1635 | 1484 | 33 | B2 | 1451 | |||
20 | B2 | 1525 | 1385 | -9 | B2 | 1394 | |||
21 | B2 | 1350 | 1226 | -81 | B2 | 1307 | |||
22 | B2 | 1196 | 1086 | -8 | B2 | 1094 | |||
23 | B2 | 893 | 810 | -39 | B2 | 849 | |||
24 | B2 | 304 | 276 | -196 | 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.