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 | A1 | 3229 | 2950 | 15 | A1 | 2935 | |||
2 | A1 | 2301 | 2102 | -173 | A1 | 2275 | |||
3 | A1 | 1537 | 1404 | 9 | A1 | 1395 | |||
4 | A1 | 894 | 816 | -74 | A1 | 890 | |||
5 | A1 | 565 | 516 | -66 | A1 | 582 | |||
6 | A1 | 138 | 126 | -41 | A1 | 167 | |||
7 | A2 | 1261 | 1152 | -68 | A2 | 1220 | |||
8 | A2 | 352 | 321 | -46 | A2 | 367 | |||
9 | B1 | 3318 | 3032 | 64 | B1 | 2968 | |||
10 | B1 | 963 | 879 | -54 | B1 | 933 | |||
11 | B1 | 330 | 301 | -36 | B1 | 337 | |||
12 | B2 | 2291 | 2093 | -182 | B2 | 2275 | |||
13 | B2 | 1359 | 1242 | -76 | B2 | 1318 | |||
14 | B2 | 971 | 887 | -95 | B2 | 982 | |||
15 | B2 | 355 | 324 | -42 | B2 | 366 |
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.