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 | 3144 | 3108 | 45 | A1 | 3063 | |||
2 | A1 | 3120 | 3084 | 41 | A1 | 3043 | |||
3 | A1 | 1567 | 1549 | -23 | A1 | 1572 | |||
4 | A1 | 1434 | 1418 | 4 | A1 | 1414 | |||
5 | A1 | 1190 | 1177 | -106 | A1 | 1283 | |||
6 | A1 | 1135 | 1122 | -38 | A1 | 1160 | |||
7 | A1 | 1066 | 1054 | -9 | A1 | 1063 | |||
8 | A1 | 985 | 974 | 10 | A1 | 964 | |||
9 | A1 | 657 | 650 | 31 | A1 | 619 | |||
10 | A2 | 973 | 962 | 26 | A2 | 936 | |||
11 | A2 | 906 | 896 | 33 | A2 | 863 | |||
12 | A2 | 740 | 731 | -20 | A2 | 751 | |||
13 | A2 | 343 | 340 | -81 | A2 | 421 | |||
14 | B1 | 941 | 931 | B1 | 760 reassinged to mode 15 | ||||
15 | B1 | 729 | 720 | -40 | B1 | 760 | 696 questionable | ||
16 | B1 | 340 | 336 | -34 | B1 | 370 | |||
17 | B2 | 3131 | 3096 | 21 | B2 | 3075 | |||
18 | B2 | 3115 | 3079 | 36 | B2 | 3043 | |||
19 | B2 | 1559 | 1541 | -24 | B2 | 1565 | |||
20 | B2 | 1387 | 1371 | -73 | B2 | 1444 | |||
21 | B2 | 1269 | 1255 | 16 | B2 | 1239 | |||
22 | B2 | 1054 | 1042 | -10 | B2 | 1052 | |||
23 | B2 | 1019 | 1008 | -1 | B2 | 1009 | |||
24 | B2 | 609 | 602 | -62 | B2 | 664 |
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.