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' | 3245 | 3080 | 14 | A' | 3066 | |||
2 | A' | 3149 | 2989 | 31 | A' | 2958 | |||
3 | A' | 3111 | 2953 | 37 | A' | 2916 | |||
4 | A' | 3092 | 2935 | 33 | A' | 2902 | |||
5 | A' | 3053 | 2898 | 46 | A' | 2852 | |||
6 | A' | 1699 | 1613 | -3 | A' | 1616 | |||
7 | A' | 1558 | 1479 | 12 | A' | 1467 | |||
8 | A' | 1532 | 1455 | 6 | A' | 1449 | |||
9 | A' | 1364 | 1295 | -7 | A' | 1302 | |||
10 | A' | 1260 | 1196 | -88 | A' | 1284 | |||
11 | A' | 1151 | 1092 | -121 | A' | 1213 | |||
12 | A' | 1097 | 1041 | -7 | A' | 1048 | |||
13 | A' | 994 | 943 | -21 | A' | 964 | |||
14 | A' | 924 | 878 | -84 | A' | 962 | |||
15 | A' | 843 | 801 | -103 | A' | 904 | |||
16 | A' | 723 | 686 | -6 | A' | 692 | |||
17 | A' | 614 | 583 | -20 | A' | 603 | |||
18 | A' | 156 | 148 | -106 | A' | 254 | |||
19 | A" | 3220 | 3057 | 18 | A" | 3039 | |||
20 | A" | 3105 | 2947 | -20 | A" | 2967 | |||
21 | A" | 3054 | 2899 | -28 | A" | 2927 | |||
22 | A" | 1540 | 1462 | -5 | A" | 1467 | |||
23 | A" | 1412 | 1340 | -92 | A" | 1432 | |||
24 | A" | 1356 | 1288 | -68 | A" | 1356 | |||
25 | A" | 1337 | 1269 | -33 | A" | 1302 | |||
26 | A" | 1251 | 1187 | -110 | A" | 1297 | |||
27 | A" | 1174 | 1115 | -92 | A" | 1207 | |||
28 | A" | 1061 | 1007 | -106 | A" | 1113 | |||
29 | A" | 968 | 919 | -163 | A" | 1082 | |||
30 | A" | 940 | 892 | -45 | A" | 937 | |||
31 | A" | 913 | 867 | 67 | A" | 800 | |||
32 | A" | 785 | 746 | 44 | A" | 702 | |||
33 | A" | 393 | 373 | -14 | 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.