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 | 3143 | 3093 | -1 | A1 | 3094 | |||
2 | A1 | 3120 | 3070 | -1 | A1 | 3071 | |||
3 | A1 | 2013 | 1981 | 121 | A1 | 1860 | |||
4 | A1 | 1471 | 1447 | 32 | A1 | 1415 | |||
5 | A1 | 1316 | 1295 | 24 | A1 | 1271 | |||
6 | A1 | 1118 | 1100 | 45 | A1 | 1055 | |||
7 | A1 | 1091 | 1074 | 64 | A1 | 1010 | |||
8 | A1 | 992 | 976 | -6 | A1 | 982 | |||
9 | A1 | 603 | 594 | -6 | A1 | 600 | |||
10 | A2 | 926 | 911 | A2 | |||||
11 | A2 | 843 | 830 | A2 | |||||
12 | A2 | 602 | 592 | A2 | |||||
13 | A2 | 456 | 449 | A2 | |||||
14 | B1 | 872 | 858 | 20 | B1 | 838 | |||
15 | B1 | 729 | 717 | -20 | B1 | 737 | |||
16 | B1 | 381 | 374 | -14 | B1 | 388 | |||
17 | B2 | 3139 | 3088 | 2 | B2 | 3086 | |||
18 | B2 | 3105 | 3055 | 6 | B2 | 3049 | |||
19 | B2 | 1444 | 1421 | -30 | B2 | 1451 | |||
20 | B2 | 1400 | 1377 | -17 | B2 | 1394 | |||
21 | B2 | 1218 | 1198 | -109 | B2 | 1307 | |||
22 | B2 | 1078 | 1061 | -33 | B2 | 1094 | |||
23 | B2 | 808 | 795 | -54 | B2 | 849 | |||
24 | B2 | 388 | 382 | -90 | 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.