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' | 3175 | 3094 | 28 | A' | 3066 | |||
2 | A' | 3069 | 2991 | 33 | A' | 2958 | |||
3 | A' | 3028 | 2951 | 35 | A' | 2916 | |||
4 | A' | 3003 | 2926 | 24 | A' | 2902 | |||
5 | A' | 2968 | 2892 | 40 | A' | 2852 | |||
6 | A' | 1646 | 1604 | -12 | A' | 1616 | |||
7 | A' | 1529 | 1490 | 23 | A' | 1467 | |||
8 | A' | 1508 | 1470 | 21 | A' | 1449 | |||
9 | A' | 1326 | 1293 | -9 | A' | 1302 | |||
10 | A' | 1228 | 1196 | -88 | A' | 1284 | |||
11 | A' | 1129 | 1100 | -113 | A' | 1213 | |||
12 | A' | 1080 | 1053 | 5 | A' | 1048 | |||
13 | A' | 971 | 946 | -18 | A' | 964 | |||
14 | A' | 894 | 871 | -91 | A' | 962 | |||
15 | A' | 816 | 796 | -108 | A' | 904 | |||
16 | A' | 720 | 701 | 9 | A' | 692 | |||
17 | A' | 626 | 610 | 7 | A' | 603 | |||
18 | A' | 128 | 124 | -130 | A' | 254 | |||
19 | A" | 3142 | 3062 | 23 | A" | 3039 | |||
20 | A" | 3020 | 2943 | -24 | A" | 2967 | |||
21 | A" | 2969 | 2893 | -34 | A" | 2927 | |||
22 | A" | 1514 | 1475 | 8 | A" | 1467 | |||
23 | A" | 1374 | 1339 | -93 | A" | 1432 | |||
24 | A" | 1322 | 1288 | -68 | A" | 1356 | |||
25 | A" | 1308 | 1275 | -27 | A" | 1302 | |||
26 | A" | 1223 | 1192 | -105 | A" | 1297 | |||
27 | A" | 1152 | 1122 | -85 | A" | 1207 | |||
28 | A" | 1049 | 1023 | -90 | A" | 1113 | |||
29 | A" | 976 | 951 | -131 | A" | 1082 | |||
30 | A" | 919 | 895 | -42 | A" | 937 | |||
31 | A" | 893 | 870 | 70 | A" | 800 | |||
32 | A" | 779 | 759 | 57 | A" | 702 | |||
33 | A" | 384 | 374 | -13 | 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.