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' | 3217 | 3083 | 48 | A' | 3035 | |||
2 | A' | 3201 | 3068 | 37 | A' | 3031 | |||
3 | A' | 3086 | 2957 | -9 | A' | 2966 | |||
4 | A' | 3075 | 2946 | -18 | A' | 2964 | |||
5 | A' | 1864 | 1787 | 16 | A' | 1771 | |||
6 | A' | 1479 | 1417 | -43 | A' | 1460 | |||
7 | A' | 1462 | 1401 | -39 | A' | 1440 | |||
8 | A' | 1444 | 1384 | -46 | A' | 1430 | |||
9 | A' | 1384 | 1326 | -49 | A' | 1375 | |||
10 | A' | 1295 | 1241 | -7 | A' | 1248 | |||
11 | A' | 1203 | 1152 | -7 | A' | 1159 | |||
12 | A' | 1104 | 1058 | -2 | A' | 1060 | |||
13 | A' | 990 | 949 | -31 | A' | 980 | |||
14 | A' | 881 | 844 | 0 | A' | 844 | |||
15 | A' | 655 | 627 | -12 | A' | 639 | |||
16 | A' | 423 | 406 | -23 | A' | 429 | |||
17 | A' | 286 | 274 | -29 | A' | 303 | |||
18 | A" | 3169 | 3037 | 32 | A" | 3005 | |||
19 | A" | 3163 | 3031 | 37 | A" | 2994 | |||
20 | A" | 1458 | 1397 | -63 | A" | 1460 | |||
21 | A" | 1451 | 1390 | -40 | A" | 1430 | |||
22 | A" | 1168 | 1119 | -68 | A" | 1187 | |||
23 | A" | 1055 | 1011 | -25 | A" | 1036 | |||
24 | A" | 608 | 583 | -24 | A" | 607 | |||
25 | A" | 181 | 173 | -14 | A" | 187 | |||
26 | A" | 120 | 115 | -21 | A" | 136 | |||
27 | A" | 49 | 47 | -63 | 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.