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' | 157 | 155 | -2839 | A' | 2994 | |||
2 | A' | 512 | 508 | -2464 | A' | 2972 | |||
3 | A' | 685 | 679 | -2267 | A' | 2946 | |||
4 | A' | 834 | 827 | -2076 | A' | 2903 | |||
5 | A' | 925 | 918 | -552 | A' | 1470 | |||
6 | A' | 956 | 948 | -504 | A' | 1452 | |||
7 | A' | 1163 | 1153 | -71 | A' | 1224 | |||
8 | A' | 1204 | 1194 | 11 | A' | 1183 | |||
9 | A' | 1432 | 1420 | 445 | A' | 975 | |||
10 | A' | 1452 | 1440 | 507 | A' | 933 | |||
11 | A' | 2972 | 2947 | 2102 | A' | 845 | |||
12 | A' | 2982 | 2958 | 2258 | A' | 700 | |||
13 | A' | 3021 | 2996 | 2467 | A' | 529 | |||
14 | A' | 3049 | 3024 | A' | |||||
15 | A" | 668 | 662 | -2332 | A" | 2994 | |||
16 | A" | 800 | 793 | -2157 | A" | 2950 | |||
17 | A" | 970 | 962 | -492 | A" | 1454 | |||
18 | A" | 999 | 991 | -290 | A" | 1281 | |||
19 | A" | 1145 | 1136 | -93 | A" | 1229 | |||
20 | A" | 1214 | 1204 | 39 | A" | 1165 | |||
21 | A" | 1263 | 1253 | 242 | A" | 1011 | |||
22 | A" | 1427 | 1415 | 429 | A" | 986 | |||
23 | A" | 2982 | 2957 | 2134 | A" | 823 | |||
24 | A" | 3044 | 3019 | 2342 | A" | 677 |
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.