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' | 3059 | 2956 | 67 | A1' | 2889 | |||
2 | A1' | 1528 | 1476 | 19 | A1' | 1457 | |||
3 | A1' | 1360 | 1314 | -38 | A1' | 1352 | |||
4 | A1' | 946 | 914 | -69 | A1' | 983 | |||
5 | A1' | 760 | 734 | -72 | A1' | 806 | |||
6 | A1' | 580 | 560 | -70 | A1' | 630 | |||
7 | A1" | 3098 | 2994 | A1" | |||||
8 | A1" | 1264 | 1221 | A1" | |||||
9 | A1" | 879 | 850 | A1" | |||||
10 | A1" | 194i | 187i | A1" | |||||
11 | A2' | 3135 | 3029 | A2' | |||||
12 | A2' | 1173 | 1133 | A2' | |||||
13 | A2' | 810 | 783 | A2' | |||||
14 | A2" | 3046 | 2943 | 58 | A2" | 2885 | |||
15 | A2" | 1511 | 1460 | -7 | A2" | 1467 | |||
16 | A2" | 1360 | 1315 | -49 | A2" | 1364 | |||
17 | A2" | 958 | 926 | -76 | A2" | 1002 | |||
18 | A2" | 688 | 665 | -118 | A2" | 783 | |||
19 | E' | 3143 | 3037 | E' | |||||
20 | E' | 3055 | 2952 | E' | |||||
21 | E' | 1519 | 1468 | 7 | E' | 1461 | |||
22 | E' | 1339 | 1294 | -30 | E' | 1324 | |||
23 | E' | 1332 | 1287 | -14 | E' | 1301 | |||
24 | E' | 1053 | 1018 | -43 | E' | 1061 | |||
25 | E' | 880 | 850 | -60 | E' | 910 | |||
26 | E' | 825 | 797 | -37 | E' | 834 | |||
27 | E' | 401 | 387 | -37 | E' | 424 | |||
28 | E" | 3118 | 3013 | E" | |||||
29 | E" | 3045 | 2942 | E" | |||||
30 | E" | 1500 | 1449 | 3 | E" | 1446 | |||
31 | E" | 1316 | 1272 | -51 | E" | 1323 | |||
32 | E" | 1256 | 1213 | -98 | E" | 1311 | |||
33 | E" | 1152 | 1114 | -16 | E" | 1130 | |||
34 | E" | 971 | 938 | -44 | E" | 982 | |||
35 | E" | 553 | 534 | -43 | E" | 577 | |||
36 | E" | 165 | 160 | -162 | E" | 322 |
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.