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' | 3775 | 3445 | 89 | A' | 3356 | |||
2 | A' | 3252 | 2968 | -7 | A' | 2975 | |||
3 | A' | 3226 | 2944 | 17 | A' | 2927 | |||
4 | A' | 3193 | 2913 | 24 | A' | 2889 | |||
5 | A' | 3084 | 2814 | -10 | A' | 2824 | |||
6 | A' | 1672 | 1526 | 42 | A' | 1484 | |||
7 | A' | 1650 | 1506 | 59 | A' | 1447 | |||
8 | A' | 1525 | 1392 | 100 | A' | 1292 | |||
9 | A' | 1437 | 1312 | 39 | A' | 1273 | |||
10 | A' | 1355 | 1236 | 8 | A' | 1228 | |||
11 | A' | 1329 | 1213 | 32 | A' | 1181 | |||
12 | A' | 1164 | 1062 | 88 | A' | 974 | |||
13 | A' | 1072 | 979 | 59 | A' | 920 | |||
14 | A' | 1007 | 919 | 18 | A' | 901 | |||
15 | A' | 952 | 869 | -2 | A' | 871 | |||
16 | A' | 894 | 816 | -16 | A' | 832 | |||
17 | A' | 805 | 735 | -54 | A' | 789 | |||
18 | A' | 595 | 543 | -36 | A' | 579 | |||
19 | A' | 262 | 239 | -60 | A' | 299 | |||
20 | A" | 3230 | 2947 | -20 | A" | 2967 | |||
21 | A" | 3213 | 2932 | 16 | A" | 2916 | |||
22 | A" | 3173 | 2895 | 16 | A" | 2879 | |||
23 | A" | 3077 | 2808 | -10 | A" | 2818 | |||
24 | A" | 1657 | 1512 | 53 | A" | 1459 | |||
25 | A" | 1633 | 1490 | 78 | A" | 1412 | |||
26 | A" | 1586 | 1448 | 107 | A" | 1341 | |||
27 | A" | 1464 | 1336 | 68 | A" | 1268 | |||
28 | A" | 1438 | 1312 | 101 | A" | 1211 | |||
29 | A" | 1365 | 1246 | 43 | A" | 1203 | |||
30 | A" | 1316 | 1201 | 30 | A" | 1171 | |||
31 | A" | 1243 | 1134 | 35 | A" | 1099 | |||
32 | A" | 1213 | 1106 | 83 | A" | 1023 | |||
33 | A" | 1004 | 916 | 33 | A" | 883 | |||
34 | A" | 943 | 860 | 12 | A" | 848 | |||
35 | A" | 699 | 638 | 38 | A" | 600 | |||
36 | A" | 25 | 23 | -42 | A" | 65 |
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.