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' | 3292 | 2997 | -38 | A' | 3035 | |||
2 | A' | 3288 | 2994 | -37 | A' | 3031 | |||
3 | A' | 3198 | 2911 | -55 | A' | 2966 | |||
4 | A' | 3188 | 2902 | -62 | A' | 2964 | |||
5 | A' | 1970 | 1793 | 22 | A' | 1771 | |||
6 | A' | 1623 | 1478 | 18 | A' | 1460 | |||
7 | A' | 1611 | 1467 | 27 | A' | 1440 | |||
8 | A' | 1586 | 1444 | 14 | A' | 1430 | |||
9 | A' | 1535 | 1398 | 23 | A' | 1375 | |||
10 | A' | 1411 | 1285 | 37 | A' | 1248 | |||
11 | A' | 1327 | 1208 | 49 | A' | 1159 | |||
12 | A' | 1191 | 1085 | 25 | A' | 1060 | |||
13 | A' | 1071 | 975 | -5 | A' | 980 | |||
14 | A' | 941 | 857 | 13 | A' | 844 | |||
15 | A' | 694 | 632 | -7 | A' | 639 | |||
16 | A' | 454 | 414 | -15 | A' | 429 | |||
17 | A' | 302 | 275 | -28 | A' | 303 | |||
18 | A" | 3269 | 2976 | -29 | A" | 3005 | |||
19 | A" | 3247 | 2956 | -38 | A" | 2994 | |||
20 | A" | 1612 | 1467 | 7 | A" | 1460 | |||
21 | A" | 1597 | 1454 | 24 | A" | 1430 | |||
22 | A" | 1288 | 1172 | -15 | A" | 1187 | |||
23 | A" | 1174 | 1069 | 33 | A" | 1036 | |||
24 | A" | 671 | 611 | 4 | A" | 607 | |||
25 | A" | 188 | 171 | -16 | A" | 187 | |||
26 | A" | 159 | 145 | 9 | A" | 136 | |||
27 | A" | 86 | 78 | -32 | A" | 110 |
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.