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' | 3231 | 3065 | 30 | A' | 3035 | |||
2 | A' | 3230 | 3064 | 33 | A' | 3031 | |||
3 | A' | 3108 | 2948 | -18 | A' | 2966 | |||
4 | A' | 3104 | 2944 | -20 | A' | 2964 | |||
5 | A' | 1833 | 1739 | -32 | A' | 1771 | |||
6 | A' | 1527 | 1449 | -11 | A' | 1460 | |||
7 | A' | 1501 | 1424 | -16 | A' | 1440 | |||
8 | A' | 1493 | 1416 | -14 | A' | 1430 | |||
9 | A' | 1415 | 1343 | -32 | A' | 1375 | |||
10 | A' | 1298 | 1231 | -17 | A' | 1248 | |||
11 | A' | 1228 | 1165 | 6 | A' | 1159 | |||
12 | A' | 1108 | 1051 | -9 | A' | 1060 | |||
13 | A' | 1004 | 953 | -27 | A' | 980 | |||
14 | A' | 879 | 833 | -11 | A' | 844 | |||
15 | A' | 656 | 623 | -16 | A' | 639 | |||
16 | A' | 430 | 408 | -21 | A' | 429 | |||
17 | A' | 296 | 281 | -22 | A' | 303 | |||
18 | A" | 3195 | 3030 | 25 | A" | 3005 | |||
19 | A" | 3193 | 3029 | 35 | A" | 2994 | |||
20 | A" | 1509 | 1432 | -28 | A" | 1460 | |||
21 | A" | 1498 | 1421 | -9 | A" | 1430 | |||
22 | A" | 1204 | 1142 | -45 | A" | 1187 | |||
23 | A" | 1075 | 1019 | -17 | A" | 1036 | |||
24 | A" | 606 | 575 | -32 | A" | 607 | |||
25 | A" | 185 | 176 | -11 | A" | 187 | |||
26 | A" | 164 | 155 | 19 | A" | 136 | |||
27 | A" | 41 | 38 | -72 | 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.