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' | 3289 | 3084 | 18 | A' | 3066 | |||
2 | A' | 3192 | 2993 | 35 | A' | 2958 | |||
3 | A' | 3158 | 2961 | 45 | A' | 2916 | |||
4 | A' | 3133 | 2938 | 36 | A' | 2902 | |||
5 | A' | 3102 | 2908 | 56 | A' | 2852 | |||
6 | A' | 1734 | 1626 | 10 | A' | 1616 | |||
7 | A' | 1573 | 1475 | 8 | A' | 1467 | |||
8 | A' | 1546 | 1450 | 1 | A' | 1449 | |||
9 | A' | 1389 | 1302 | -0 | A' | 1302 | |||
10 | A' | 1276 | 1196 | -88 | A' | 1284 | |||
11 | A' | 1165 | 1092 | -121 | A' | 1213 | |||
12 | A' | 1106 | 1037 | -11 | A' | 1048 | |||
13 | A' | 1007 | 944 | -20 | A' | 964 | |||
14 | A' | 940 | 882 | -80 | A' | 962 | |||
15 | A' | 856 | 803 | -101 | A' | 904 | |||
16 | A' | 730 | 685 | -7 | A' | 692 | |||
17 | A' | 614 | 575 | -28 | A' | 603 | |||
18 | A' | 169 | 158 | -96 | A' | 254 | |||
19 | A" | 3264 | 3060 | 21 | A" | 3039 | |||
20 | A" | 3156 | 2959 | -8 | A" | 2967 | |||
21 | A" | 3102 | 2908 | -19 | A" | 2927 | |||
22 | A" | 1556 | 1459 | -8 | A" | 1467 | |||
23 | A" | 1432 | 1343 | -89 | A" | 1432 | |||
24 | A" | 1380 | 1293 | -63 | A" | 1356 | |||
25 | A" | 1354 | 1269 | -33 | A" | 1302 | |||
26 | A" | 1269 | 1190 | -107 | A" | 1297 | |||
27 | A" | 1187 | 1112 | -95 | A" | 1207 | |||
28 | A" | 1078 | 1011 | -102 | A" | 1113 | |||
29 | A" | 975 | 914 | -168 | A" | 1082 | |||
30 | A" | 950 | 891 | -46 | A" | 937 | |||
31 | A" | 924 | 866 | 66 | A" | 800 | |||
32 | A" | 790 | 741 | 39 | A" | 702 | |||
33 | A" | 392 | 368 | -19 | 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.