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' | 3147 | 3026 | 45 | A' | 2981 | |||
2 | A' | 3058 | 2939 | 35 | A' | 2904 | |||
3 | A' | 3024 | 2907 | 12 | A' | 2895 | |||
4 | A' | 2949 | 2835 | 26 | A' | 2809 | |||
5 | A' | 1704 | 1638 | -105 | A' | 1743 | |||
6 | A' | 1523 | 1464 | 4 | A' | 1460 | |||
7 | A' | 1481 | 1423 | 7 | A' | 1416 | |||
8 | A' | 1445 | 1389 | -1 | A' | 1390 | |||
9 | A' | 1419 | 1364 | -12 | A' | 1376 | |||
10 | A' | 1370 | 1317 | -18 | A' | 1335 | |||
11 | A' | 1122 | 1078 | -15 | A' | 1093 | |||
12 | A' | 1032 | 992 | -1 | A' | 993 | |||
13 | A' | 857 | 824 | -24 | A' | 848 | |||
14 | A' | 666 | 640 | -28 | A' | 668 | |||
15 | A' | 249 | 239 | -32 | A' | 271 | |||
16 | A" | 3153 | 3031 | 39 | A" | 2992 | |||
17 | A" | 3060 | 2941 | -1 | A" | 2942 | |||
18 | A" | 1515 | 1456 | 5 | A" | 1451 | |||
19 | A" | 1279 | 1229 | -21 | A" | 1250 | |||
20 | A" | 1149 | 1104 | -14 | A" | 1118 | |||
21 | A" | 904 | 869 | -23 | A" | 892 | |||
22 | A" | 689 | 663 | 3 | A" | 660 | |||
23 | A" | 210 | 202 | -18 | A" | 220 | |||
24 | A" | 111 | 107 | -28 | A" | 135 |
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.