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' | 3134 | 3070 | 79 | A' | 2991 | |||
2 | A' | 3085 | 3022 | 65 | A' | 2957 | |||
3 | A' | 3003 | 2942 | 22 | A' | 2920 | |||
4 | A' | 2997 | 2936 | 65 | A' | 2871 | |||
5 | A' | 2993 | 2933 | 103 | A' | 2830 | |||
6 | A' | 1485 | 1455 | -6 | A' | 1461 | |||
7 | A' | 1468 | 1438 | 3 | A' | 1435 | |||
8 | A' | 1458 | 1429 | 2 | A' | 1427 | |||
9 | A' | 1402 | 1373 | -4 | A' | 1377 | |||
10 | A' | 1346 | 1319 | -2 | A' | 1321 | |||
11 | A' | 1275 | 1249 | -13 | A' | 1262 | |||
12 | A' | 1104 | 1082 | 22 | A' | 1060 | |||
13 | A' | 1023 | 1002 | A' | |||||
14 | A' | 963 | 943 | -25 | A' | 968 | |||
15 | A' | 706 | 691 | -36 | A' | 727 | |||
16 | A' | 653 | 640 | -14 | A' | 654 | |||
17 | A' | 336 | 329 | -24 | A' | 353 | |||
18 | A' | 176 | 173 | -54 | A' | 227 | |||
19 | A" | 3104 | 3041 | 50 | A" | 2991 | |||
20 | A" | 3093 | 3030 | 73 | A" | 2957 | |||
21 | A" | 3054 | 2992 | 72 | A" | 2920 | |||
22 | A" | 1472 | 1442 | -7 | A" | 1449 | |||
23 | A" | 1450 | 1420 | -15 | A" | 1435 | |||
24 | A" | 1244 | 1219 | -20 | A" | 1239 | |||
25 | A" | 1035 | 1014 | A" | |||||
26 | A" | 964 | 944 | -10 | A" | 954 | |||
27 | A" | 796 | 780 | 23 | A" | 757 | |||
28 | A" | 244 | 239 | A" | |||||
29 | A" | 151 | 148 | A" | |||||
30 | A" | 63 | 61 | A" |
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.