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 | 3145 | 3015 | 26 | A1 | 2989 | |||
2 | A1 | 3135 | 3006 | 65 | A1 | 2941 | |||
3 | A1 | 3038 | 2912 | 1 | A1 | 2911 | |||
4 | A1 | 1745 | 1673 | 12 | A1 | 1661 | |||
5 | A1 | 1513 | 1450 | -20 | A1 | 1470 | |||
6 | A1 | 1450 | 1390 | -26 | A1 | 1416 | |||
7 | A1 | 1416 | 1357 | -9 | A1 | 1366 | |||
8 | A1 | 1082 | 1037 | -27 | A1 | 1064 | |||
9 | A1 | 830 | 796 | -5 | A1 | 801 | |||
10 | A1 | 370 | 355 | -28 | A1 | 383 | |||
11 | A2 | 3085 | 2958 | -12 | A2 | 2970 | |||
12 | A2 | 1481 | 1419 | -40 | A2 | 1459 | |||
13 | A2 | 1022 | 980 | -96 | A2 | 1076 | |||
14 | A2 | 701 | 672 | A2 | assignment questionable (listed as 981) | ||||
15 | A2 | 158 | 152 | -41 | A2 | 193 | |||
16 | B1 | 3088 | 2960 | 15 | B1 | 2945 | |||
17 | B1 | 1502 | 1439 | -5 | B1 | 1444 | |||
18 | B1 | 1105 | 1059 | -20 | B1 | 1079 | |||
19 | B1 | 906 | 869 | -21 | B1 | 890 | |||
20 | B1 | 434 | 417 | -12 | B1 | 429 | |||
21 | B1 | 204 | 196 | -0 | B1 | 196 | |||
22 | B2 | 3228 | 3094 | 8 | B2 | 3086 | |||
23 | B2 | 3134 | 3004 | 24 | B2 | 2980 | |||
24 | B2 | 3033 | 2907 | 14 | B2 | 2893 | |||
25 | B2 | 1496 | 1434 | -24 | B2 | 1458 | |||
26 | B2 | 1419 | 1361 | -20 | B2 | 1381 | |||
27 | B2 | 1308 | 1254 | -28 | B2 | 1282 | |||
28 | B2 | 991 | 950 | -93 | B2 | 1043 | |||
29 | B2 | 962 | 922 | -52 | B2 | 974 | |||
30 | B2 | 433 | 415 | -15 | B2 | 430 |
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.