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' | 3192 | 3061 | 26 | A' | 3035 | |||
2 | A' | 3178 | 3048 | 17 | A' | 3031 | |||
3 | A' | 3077 | 2951 | -15 | A' | 2966 | |||
4 | A' | 3070 | 2944 | -20 | A' | 2964 | |||
5 | A' | 1841 | 1766 | -5 | A' | 1771 | |||
6 | A' | 1502 | 1441 | -19 | A' | 1460 | |||
7 | A' | 1479 | 1418 | -22 | A' | 1440 | |||
8 | A' | 1469 | 1410 | -20 | A' | 1430 | |||
9 | A' | 1398 | 1341 | -34 | A' | 1375 | |||
10 | A' | 1293 | 1240 | -8 | A' | 1248 | |||
11 | A' | 1216 | 1166 | 7 | A' | 1159 | |||
12 | A' | 1099 | 1054 | -6 | A' | 1060 | |||
13 | A' | 996 | 956 | -24 | A' | 980 | |||
14 | A' | 877 | 841 | -3 | A' | 844 | |||
15 | A' | 654 | 627 | -12 | A' | 639 | |||
16 | A' | 426 | 408 | -21 | A' | 429 | |||
17 | A' | 285 | 273 | -30 | A' | 303 | |||
18 | A" | 3145 | 3017 | 12 | A" | 3005 | |||
19 | A" | 3144 | 3016 | 22 | A" | 2994 | |||
20 | A" | 1485 | 1425 | -35 | A" | 1460 | |||
21 | A" | 1476 | 1416 | -14 | A" | 1430 | |||
22 | A" | 1182 | 1134 | -53 | A" | 1187 | |||
23 | A" | 1069 | 1025 | -11 | A" | 1036 | |||
24 | A" | 614 | 589 | -18 | A" | 607 | |||
25 | A" | 181 | 173 | -14 | A" | 187 | |||
26 | A" | 133 | 127 | -9 | A" | 136 | |||
27 | A" | 48 | 46 | -64 | 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.