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' | 3204 | 3115 | 49 | A' | 3066 | |||
2 | A' | 3121 | 3035 | 77 | A' | 2958 | |||
3 | A' | 3087 | 3001 | 85 | A' | 2916 | |||
4 | A' | 3067 | 2982 | 80 | A' | 2902 | |||
5 | A' | 3042 | 2958 | 106 | A' | 2852 | |||
6 | A' | 1672 | 1626 | 10 | A' | 1616 | |||
7 | A' | 1581 | 1537 | 70 | A' | 1467 | |||
8 | A' | 1559 | 1516 | 67 | A' | 1449 | |||
9 | A' | 1352 | 1314 | 12 | A' | 1302 | |||
10 | A' | 1282 | 1246 | -38 | A' | 1284 | |||
11 | A' | 1178 | 1145 | -68 | A' | 1213 | |||
12 | A' | 1096 | 1065 | 17 | A' | 1048 | |||
13 | A' | 952 | 926 | -38 | A' | 964 | |||
14 | A' | 878 | 854 | -108 | A' | 962 | |||
15 | A' | 827 | 804 | -100 | A' | 904 | |||
16 | A' | 727 | 706 | 14 | A' | 692 | |||
17 | A' | 635 | 617 | 14 | A' | 603 | |||
18 | A' | 119 | 116 | -138 | A' | 254 | |||
19 | A" | 3174 | 3086 | 47 | A" | 3039 | |||
20 | A" | 3085 | 3000 | 33 | A" | 2967 | |||
21 | A" | 3042 | 2958 | 31 | A" | 2927 | |||
22 | A" | 1569 | 1525 | 58 | A" | 1467 | |||
23 | A" | 1406 | 1367 | -65 | A" | 1432 | |||
24 | A" | 1371 | 1333 | -23 | A" | 1356 | |||
25 | A" | 1353 | 1316 | 14 | A" | 1302 | |||
26 | A" | 1255 | 1220 | -77 | A" | 1297 | |||
27 | A" | 1211 | 1177 | -30 | A" | 1207 | |||
28 | A" | 1030 | 1002 | -111 | A" | 1113 | |||
29 | A" | 972 | 945 | -137 | A" | 1082 | |||
30 | A" | 922 | 897 | -40 | A" | 937 | |||
31 | A" | 880 | 855 | 55 | A" | 800 | |||
32 | A" | 793 | 771 | 69 | A" | 702 | |||
33 | A" | 385 | 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.