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' | 3163 | 2988 | ||||||
2 | A' | 3096 | 2925 | ||||||
3 | A' | 3083 | 2913 | ||||||
4 | A' | 3076 | 2906 | ||||||
5 | A' | 1549 | 1463 | ||||||
6 | A' | 1531 | 1447 | ||||||
7 | A' | 1516 | 1432 | ||||||
8 | A' | 1466 | 1385 | ||||||
9 | A' | 1434 | 1354 | ||||||
10 | A' | 1356 | 1281 | -181 | A" | 1462 | |||
11 | A' | 1161 | 1097 | ||||||
12 | A' | 1131 | 1068 | ||||||
13 | A' | 1067 | 1008 | -383 | A' | 1391 | |||
14 | A' | 917 | 866 | ||||||
15 | A' | 460 | 435 | -866 | A" | 1301 | |||
16 | A' | 268 | 254 | -999 | A" | 1253 | |||
17 | A" | 3157 | 2982 | ||||||
18 | A" | 3138 | 2964 | 1854 | A' | 1110 | |||
19 | A" | 3121 | 2949 | 1918 | A' | 1031 | |||
20 | A" | 1523 | 1439 | 388 | A' | 1051 | |||
21 | A" | 1343 | 1269 | 385 | A' | 884 | |||
22 | A" | 1299 | 1227 | 337 | A" | 890 | |||
23 | A" | 1217 | 1149 | ||||||
24 | A" | 908 | 857 | 407 | A' | 450 | |||
25 | A" | 772 | 730 | 460 | A' | 270 | |||
26 | A" | 228 | 216 | 6 | A" | 210 | |||
27 | A" | 130 | 123 | -6 | 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.