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' | 3241 | 3068 | 33 | A' | 3035 | |||
2 | A' | 3228 | 3055 | 24 | A' | 3031 | |||
3 | A' | 3104 | 2938 | -28 | A' | 2966 | |||
4 | A' | 3100 | 2934 | -30 | A' | 2964 | |||
5 | A' | 1771 | 1677 | -94 | A' | 1771 | |||
6 | A' | 1544 | 1462 | 2 | A' | 1460 | |||
7 | A' | 1519 | 1438 | -2 | A' | 1440 | |||
8 | A' | 1501 | 1421 | -9 | A' | 1430 | |||
9 | A' | 1452 | 1375 | -0 | A' | 1375 | |||
10 | A' | 1307 | 1237 | -11 | A' | 1248 | |||
11 | A' | 1215 | 1150 | -9 | A' | 1159 | |||
12 | A' | 1085 | 1027 | -33 | A' | 1060 | |||
13 | A' | 1008 | 954 | -26 | A' | 980 | |||
14 | A' | 844 | 799 | -45 | A' | 844 | |||
15 | A' | 650 | 616 | -23 | A' | 639 | |||
16 | A' | 421 | 399 | -30 | A' | 429 | |||
17 | A' | 270 | 256 | -47 | A' | 303 | |||
18 | A" | 3197 | 3027 | 22 | A" | 3005 | |||
19 | A" | 3180 | 3010 | 16 | A" | 2994 | |||
20 | A" | 1531 | 1449 | -11 | A" | 1460 | |||
21 | A" | 1524 | 1443 | 13 | A" | 1430 | |||
22 | A" | 1178 | 1115 | -72 | A" | 1187 | |||
23 | A" | 1102 | 1043 | 7 | A" | 1036 | |||
24 | A" | 601 | 569 | -38 | A" | 607 | |||
25 | A" | 183 | 173 | -14 | A" | 187 | |||
26 | A" | 96 | 91 | -45 | A" | 136 | |||
27 | A" | 53 | 50 | -60 | 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.