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' | 3161 | 3085 | 19 | A' | 3066 | |||
2 | A' | 3068 | 2995 | 37 | A' | 2958 | |||
3 | A' | 3029 | 2956 | 40 | A' | 2916 | |||
4 | A' | 2994 | 2922 | 20 | A' | 2902 | |||
5 | A' | 2968 | 2897 | 45 | A' | 2852 | |||
6 | A' | 1600 | 1562 | -54 | A' | 1616 | |||
7 | A' | 1531 | 1494 | 27 | A' | 1467 | |||
8 | A' | 1508 | 1472 | 23 | A' | 1449 | |||
9 | A' | 1349 | 1317 | 15 | A' | 1302 | |||
10 | A' | 1232 | 1202 | -82 | A' | 1284 | |||
11 | A' | 1133 | 1106 | -107 | A' | 1213 | |||
12 | A' | 1093 | 1067 | 19 | A' | 1048 | |||
13 | A' | 966 | 943 | -21 | A' | 964 | |||
14 | A' | 888 | 866 | -96 | A' | 962 | |||
15 | A' | 814 | 794 | -110 | A' | 904 | |||
16 | A' | 704 | 688 | -4 | A' | 692 | |||
17 | A' | 615 | 600 | -3 | A' | 603 | |||
18 | A' | 129 | 126 | -128 | A' | 254 | |||
19 | A" | 3128 | 3053 | 14 | A" | 3039 | |||
20 | A" | 3031 | 2958 | -9 | A" | 2967 | |||
21 | A" | 2970 | 2898 | -29 | A" | 2927 | |||
22 | A" | 1520 | 1484 | 17 | A" | 1467 | |||
23 | A" | 1378 | 1345 | -87 | A" | 1432 | |||
24 | A" | 1336 | 1304 | -52 | A" | 1356 | |||
25 | A" | 1326 | 1294 | -8 | A" | 1302 | |||
26 | A" | 1218 | 1188 | -109 | A" | 1297 | |||
27 | A" | 1154 | 1126 | -81 | A" | 1207 | |||
28 | A" | 1049 | 1024 | -89 | A" | 1113 | |||
29 | A" | 936 | 913 | -169 | A" | 1082 | |||
30 | A" | 898 | 877 | -60 | A" | 937 | |||
31 | A" | 886 | 865 | 65 | A" | 800 | |||
32 | A" | 766 | 748 | 46 | A" | 702 | |||
33 | A" | 378 | 369 | -18 | 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.