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' | 3038 | 2844 | -222 | A' | 3066 | |||
2 | A' | 3034 | 2840 | -118 | A' | 2958 | |||
3 | A' | 3021 | 2827 | -89 | A' | 2916 | |||
4 | A' | 2976 | 2786 | -116 | A' | 2902 | |||
5 | A' | 2950 | 2761 | -91 | A' | 2852 | |||
6 | A' | 1917 | 1794 | 178 | A' | 1616 | |||
7 | A' | 1729 | 1618 | 151 | A' | 1467 | |||
8 | A' | 1637 | 1532 | 83 | A' | 1449 | |||
9 | A' | 1499 | 1403 | 101 | A' | 1302 | |||
10 | A' | 1406 | 1316 | 32 | A' | 1284 | |||
11 | A' | 1273 | 1192 | -21 | A' | 1213 | |||
12 | A' | 1116 | 1045 | -3 | A' | 1048 | |||
13 | A' | 1021 | 956 | -8 | A' | 964 | |||
14 | A' | 981 | 918 | -44 | A' | 962 | |||
15 | A' | 961 | 900 | -4 | A' | 904 | |||
16 | A' | 891 | 834 | 142 | A' | 692 | |||
17 | A' | 585 | 548 | -55 | A' | 603 | |||
18 | A' | 104 | 98 | -156 | A' | 254 | |||
19 | A" | 3036 | 2842 | -197 | A" | 3039 | |||
20 | A" | 3001 | 2809 | -158 | A" | 2967 | |||
21 | A" | 2962 | 2772 | -155 | A" | 2927 | |||
22 | A" | 1730 | 1619 | 152 | A" | 1467 | |||
23 | A" | 1680 | 1572 | 140 | A" | 1432 | |||
24 | A" | 1553 | 1454 | 98 | A" | 1356 | |||
25 | A" | 1489 | 1394 | 92 | A" | 1302 | |||
26 | A" | 1422 | 1331 | 34 | A" | 1297 | |||
27 | A" | 1338 | 1253 | 46 | A" | 1207 | |||
28 | A" | 1193 | 1117 | 4 | A" | 1113 | |||
29 | A" | 1153 | 1079 | -3 | A" | 1082 | |||
30 | A" | 1017 | 952 | 15 | A" | 937 | |||
31 | A" | 975 | 912 | 112 | A" | 800 | |||
32 | A" | 697 | 652 | -50 | A" | 702 | |||
33 | A" | 459 | 430 | 43 | 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.