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' | 3189 | 3084 | 18 | A' | 3066 | |||
2 | A' | 3085 | 2984 | 26 | A' | 2958 | |||
3 | A' | 3051 | 2950 | 34 | A' | 2916 | |||
4 | A' | 3031 | 2931 | 29 | A' | 2902 | |||
5 | A' | 2992 | 2893 | 41 | A' | 2852 | |||
6 | A' | 1674 | 1619 | 3 | A' | 1616 | |||
7 | A' | 1510 | 1460 | -7 | A' | 1467 | |||
8 | A' | 1486 | 1437 | -12 | A' | 1449 | |||
9 | A' | 1326 | 1282 | -20 | A' | 1302 | |||
10 | A' | 1230 | 1190 | -94 | A' | 1284 | |||
11 | A' | 1132 | 1095 | -118 | A' | 1213 | |||
12 | A' | 1069 | 1034 | -14 | A' | 1048 | |||
13 | A' | 971 | 939 | -25 | A' | 964 | |||
14 | A' | 901 | 872 | -90 | A' | 962 | |||
15 | A' | 819 | 792 | -112 | A' | 904 | |||
16 | A' | 715 | 691 | -1 | A' | 692 | |||
17 | A' | 616 | 596 | -7 | A' | 603 | |||
18 | A' | 139 | 135 | -119 | A' | 254 | |||
19 | A" | 3164 | 3060 | 21 | A" | 3039 | |||
20 | A" | 3040 | 2939 | -28 | A" | 2967 | |||
21 | A" | 2994 | 2895 | -32 | A" | 2927 | |||
22 | A" | 1491 | 1442 | -25 | A" | 1467 | |||
23 | A" | 1381 | 1336 | -96 | A" | 1432 | |||
24 | A" | 1319 | 1276 | -80 | A" | 1356 | |||
25 | A" | 1310 | 1267 | -35 | A" | 1302 | |||
26 | A" | 1224 | 1183 | -114 | A" | 1297 | |||
27 | A" | 1152 | 1114 | -93 | A" | 1207 | |||
28 | A" | 1033 | 999 | -114 | A" | 1113 | |||
29 | A" | 980 | 947 | -135 | A" | 1082 | |||
30 | A" | 916 | 885 | -52 | A" | 937 | |||
31 | A" | 889 | 860 | 60 | A" | 800 | |||
32 | A" | 784 | 758 | 56 | A" | 702 | |||
33 | A" | 393 | 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.