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 | 3057 | 3036 | 26 | A1 | 3010 | |||
2 | A1 | 3039 | 3018 | 16 | A1 | 3002 | |||
3 | A1 | 1789 | 1777 | 34 | A1 | 1743 | |||
4 | A1 | 1431 | 1421 | -16 | A1 | 1437 | |||
5 | A1 | 1392 | 1383 | -27 | A1 | 1410 | |||
6 | A1 | 1049 | 1042 | 6 | A1 | 1036 | |||
7 | A1 | 991 | 984 | -18 | A1 | 1002 | |||
8 | A1 | 737 | 732 | 9 | A1 | 723 | |||
9 | A2 | 3108 | 3086 | 35 | A2 | 3051 | |||
10 | A2 | 1128 | 1120 | -24 | A2 | 1144 | |||
11 | A2 | 926 | 919 | -18 | A2 | 937 | |||
12 | A2 | 594 | 590 | -26 | A2 | 616 | |||
13 | B1 | 3120 | 3099 | 28 | B1 | 3071 | |||
14 | B1 | 1056 | 1049 | -23 | B1 | 1072 | |||
15 | B1 | 877 | 871 | -18 | B1 | 889 | |||
16 | B1 | 727 | 722 | -26 | B1 | 748 | |||
17 | B1 | 279 | 277 | -83 | B1 | 360 | |||
18 | B2 | 3136 | 3115 | 29 | B2 | 3086 | |||
19 | B2 | 3039 | 3018 | 19 | B2 | 2999 | |||
20 | B2 | 1395 | 1386 | 33 | B2 | 1353 | |||
21 | B2 | 1107 | 1099 | -75 | B2 | 1174 | |||
22 | B2 | 1027 | 1020 | -105 | B2 | 1125 | |||
23 | B2 | 883 | 877 | 85 | B2 | 792 | |||
24 | B2 | 346 | 344 | 54 | B2 | 290 |
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.