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 | 3162 | 3029 | 19 | A1 | 3010 | |||
2 | A1 | 3143 | 3011 | 9 | A1 | 3002 | |||
3 | A1 | 1874 | 1795 | 52 | A1 | 1743 | |||
4 | A1 | 1471 | 1409 | -28 | A1 | 1437 | |||
5 | A1 | 1427 | 1366 | -44 | A1 | 1410 | |||
6 | A1 | 1095 | 1048 | 12 | A1 | 1036 | |||
7 | A1 | 1022 | 979 | -23 | A1 | 1002 | |||
8 | A1 | 768 | 735 | 12 | A1 | 723 | |||
9 | A2 | 3224 | 3089 | 38 | A2 | 3051 | |||
10 | A2 | 1156 | 1108 | -36 | A2 | 1144 | |||
11 | A2 | 942 | 902 | -35 | A2 | 937 | |||
12 | A2 | 603 | 577 | -39 | A2 | 616 | |||
13 | B1 | 3236 | 3100 | 29 | B1 | 3071 | |||
14 | B1 | 1080 | 1034 | -38 | B1 | 1072 | |||
15 | B1 | 927 | 888 | -1 | B1 | 889 | |||
16 | B1 | 745 | 714 | -34 | B1 | 748 | |||
17 | B1 | 284 | 272 | -88 | B1 | 360 | |||
18 | B2 | 3256 | 3119 | 33 | B2 | 3086 | |||
19 | B2 | 3141 | 3009 | 10 | B2 | 2999 | |||
20 | B2 | 1429 | 1369 | 16 | B2 | 1353 | |||
21 | B2 | 1144 | 1096 | -78 | B2 | 1174 | |||
22 | B2 | 1052 | 1008 | -117 | B2 | 1125 | |||
23 | B2 | 913 | 875 | 83 | B2 | 792 | |||
24 | B2 | 351 | 336 | 46 | 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.