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' | 3112 | 2976 | ||||||
2 | A' | 3062 | 2929 | ||||||
3 | A' | 3043 | 2910 | ||||||
4 | A' | 3036 | 2904 | ||||||
5 | A' | 1609 | 1539 | ||||||
6 | A' | 1586 | 1517 | ||||||
7 | A' | 1576 | 1507 | ||||||
8 | A' | 1490 | 1425 | ||||||
9 | A' | 1472 | 1408 | ||||||
10 | A' | 1385 | 1325 | -137 | A" | 1462 | |||
11 | A' | 1160 | 1110 | ||||||
12 | A' | 1090 | 1042 | ||||||
13 | A' | 1018 | 974 | -417 | A' | 1391 | |||
14 | A' | 904 | 864 | ||||||
15 | A' | 440 | 421 | -880 | A" | 1301 | |||
16 | A' | 261 | 250 | -1003 | A" | 1253 | |||
17 | A" | 3115 | 2979 | ||||||
18 | A" | 3089 | 2955 | 1845 | A' | 1110 | |||
19 | A" | 3074 | 2940 | 1909 | A' | 1031 | |||
20 | A" | 1585 | 1516 | 465 | A' | 1051 | |||
21 | A" | 1374 | 1314 | 430 | A' | 884 | |||
22 | A" | 1316 | 1259 | 369 | A" | 890 | |||
23 | A" | 1231 | 1177 | ||||||
24 | A" | 945 | 904 | 454 | A' | 450 | |||
25 | A" | 794 | 759 | 489 | A' | 270 | |||
26 | A" | 241 | 230 | 20 | A" | 210 | |||
27 | A" | 140 | 134 | 5 | A" | 129 |
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.