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' | 3142 | 3005 | ||||||
2 | A' | 3066 | 2933 | ||||||
3 | A' | 3056 | 2924 | ||||||
4 | A' | 3040 | 2909 | ||||||
5 | A' | 1550 | 1483 | ||||||
6 | A' | 1533 | 1467 | ||||||
7 | A' | 1519 | 1453 | ||||||
8 | A' | 1454 | 1391 | ||||||
9 | A' | 1438 | 1375 | ||||||
10 | A' | 1346 | 1287 | -175 | A" | 1462 | |||
11 | A' | 1152 | 1102 | ||||||
12 | A' | 1098 | 1051 | ||||||
13 | A' | 1058 | 1012 | -379 | A' | 1391 | |||
14 | A' | 911 | 872 | ||||||
15 | A' | 452 | 432 | -869 | A" | 1301 | |||
16 | A' | 265 | 254 | -999 | A" | 1253 | |||
17 | A" | 3132 | 2996 | ||||||
18 | A" | 3108 | 2973 | 1863 | A' | 1110 | |||
19 | A" | 3081 | 2948 | 1917 | A' | 1031 | |||
20 | A" | 1527 | 1461 | 410 | A' | 1051 | |||
21 | A" | 1329 | 1272 | 388 | A' | 884 | |||
22 | A" | 1282 | 1226 | 336 | A" | 890 | |||
23 | A" | 1206 | 1154 | ||||||
24 | A" | 903 | 864 | 414 | A' | 450 | |||
25 | A" | 772 | 738 | 468 | A' | 270 | |||
26 | A" | 235 | 225 | 15 | A" | 210 | |||
27 | A" | 131 | 126 | -3 | 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.