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 | A' | 3394 | 3064 | -2 | A' | 3066 | |||
2 | A' | 3286 | 2966 | 8 | A' | 2958 | |||
3 | A' | 3250 | 2933 | 17 | A' | 2916 | |||
4 | A' | 3230 | 2915 | 13 | A' | 2902 | |||
5 | A' | 3201 | 2889 | 37 | A' | 2852 | |||
6 | A' | 1830 | 1652 | 36 | A' | 1616 | |||
7 | A' | 1668 | 1506 | 39 | A' | 1467 | |||
8 | A' | 1643 | 1483 | 34 | A' | 1449 | |||
9 | A' | 1453 | 1311 | 9 | A' | 1302 | |||
10 | A' | 1373 | 1239 | -45 | A' | 1284 | |||
11 | A' | 1256 | 1134 | -79 | A' | 1213 | |||
12 | A' | 1180 | 1065 | 17 | A' | 1048 | |||
13 | A' | 1010 | 912 | -52 | A' | 964 | |||
14 | A' | 930 | 839 | -123 | A' | 962 | |||
15 | A' | 881 | 795 | -109 | A' | 904 | |||
16 | A' | 807 | 729 | 37 | A' | 692 | |||
17 | A' | 680 | 614 | 11 | A' | 603 | |||
18 | A' | 127 | 114 | -140 | A' | 254 | |||
19 | A" | 3363 | 3036 | -3 | A" | 3039 | |||
20 | A" | 3242 | 2927 | -40 | A" | 2967 | |||
21 | A" | 3201 | 2889 | -38 | A" | 2927 | |||
22 | A" | 1650 | 1489 | 22 | A" | 1467 | |||
23 | A" | 1507 | 1360 | -72 | A" | 1432 | |||
24 | A" | 1471 | 1328 | -28 | A" | 1356 | |||
25 | A" | 1446 | 1305 | 3 | A" | 1302 | |||
26 | A" | 1350 | 1218 | -79 | A" | 1297 | |||
27 | A" | 1304 | 1177 | -30 | A" | 1207 | |||
28 | A" | 1131 | 1021 | -92 | A" | 1113 | |||
29 | A" | 1093 | 986 | -96 | A" | 1082 | |||
30 | A" | 982 | 886 | -51 | A" | 937 | |||
31 | A" | 931 | 840 | 40 | A" | 800 | |||
32 | A" | 852 | 769 | 67 | A" | 702 | |||
33 | A" | 421 | 380 | -7 | A" | 387 |
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.