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' | 3507 | 3104 | 142 | A' | 2962 | |||
2 | A' | 3370 | 2983 | 27 | A' | 2956 | |||
3 | A' | 3352 | 2966 | 61 | A' | 2905 | |||
4 | A' | 3334 | 2951 | 83 | A' | 2868 | |||
5 | A' | 1697 | 1502 | 24 | A' | 1478 | |||
6 | A' | 1673 | 1480 | 22 | A' | 1458 | |||
7 | A' | 1653 | 1463 | 28 | A' | 1435 | |||
8 | A' | 1580 | 1398 | 30 | A' | 1368 | |||
9 | A' | 1507 | 1334 | 4 | A' | 1330 | |||
10 | A' | 1384 | 1225 | -3 | A' | 1228 | |||
11 | A' | 1203 | 1065 | -34 | A' | 1099 | |||
12 | A' | 1141 | 1010 | -15 | A' | 1025 | |||
13 | A' | 989 | 876 | -21 | A' | 897 | |||
14 | A' | 779 | 689 | 41 | A' | 648 | |||
15 | A' | 334 | 296 | -15 | A' | 311 | |||
16 | A' | 221 | 196 | -28 | A' | 224 | |||
17 | A" | 3508 | 3104 | 101 | A" | 3003 | |||
18 | A" | 3480 | 3080 | 118 | A" | 2962 | |||
19 | A" | 3463 | 3065 | 185 | A" | 2880 | |||
20 | A" | 1689 | 1495 | 37 | A" | 1458 | |||
21 | A" | 1425 | 1261 | -29 | A" | 1290 | |||
22 | A" | 1360 | 1203 | -10 | A" | 1213 | |||
23 | A" | 1166 | 1032 | -9 | A" | 1041 | |||
24 | A" | 932 | 824 | -35 | A" | 859 | |||
25 | A" | 793 | 701 | -39 | A" | 740 | |||
26 | A" | 232 | 206 | -26 | A" | 232 | |||
27 | A" | 110 | 97 | -36 | A" | 133 |
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.