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' | 3248 | 3102 | 36 | A' | 3066 | |||
2 | A' | 3161 | 3018 | 60 | A' | 2958 | |||
3 | A' | 3119 | 2979 | 63 | A' | 2916 | |||
4 | A' | 3097 | 2957 | 55 | A' | 2902 | |||
5 | A' | 3057 | 2919 | 67 | A' | 2852 | |||
6 | A' | 1696 | 1620 | 4 | A' | 1616 | |||
7 | A' | 1547 | 1477 | 10 | A' | 1467 | |||
8 | A' | 1524 | 1456 | 7 | A' | 1449 | |||
9 | A' | 1334 | 1274 | -28 | A' | 1302 | |||
10 | A' | 1270 | 1213 | -71 | A' | 1284 | |||
11 | A' | 1161 | 1108 | -105 | A' | 1213 | |||
12 | A' | 1078 | 1030 | -18 | A' | 1048 | |||
13 | A' | 977 | 933 | -31 | A' | 964 | |||
14 | A' | 909 | 868 | -94 | A' | 962 | |||
15 | A' | 835 | 797 | -107 | A' | 904 | |||
16 | A' | 729 | 696 | 4 | A' | 692 | |||
17 | A' | 609 | 581 | -22 | A' | 603 | |||
18 | A' | 139 | 133 | -121 | A' | 254 | |||
19 | A" | 3218 | 3073 | 34 | A" | 3039 | |||
20 | A" | 3113 | 2973 | 6 | A" | 2967 | |||
21 | A" | 3058 | 2920 | -7 | A" | 2927 | |||
22 | A" | 1530 | 1461 | -6 | A" | 1467 | |||
23 | A" | 1394 | 1331 | -101 | A" | 1432 | |||
24 | A" | 1355 | 1293 | -63 | A" | 1356 | |||
25 | A" | 1340 | 1280 | -22 | A" | 1302 | |||
26 | A" | 1235 | 1179 | -118 | A" | 1297 | |||
27 | A" | 1199 | 1145 | -62 | A" | 1207 | |||
28 | A" | 1049 | 1002 | -111 | A" | 1113 | |||
29 | A" | 995 | 950 | -132 | A" | 1082 | |||
30 | A" | 921 | 879 | -58 | A" | 937 | |||
31 | A" | 897 | 857 | 57 | A" | 800 | |||
32 | A" | 795 | 759 | 57 | A" | 702 | |||
33 | A" | 389 | 371 | -16 | 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.