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' | 3136 | 3010 | ||||||
2 | A' | 3062 | 2940 | ||||||
3 | A' | 3052 | 2930 | ||||||
4 | A' | 3047 | 2925 | ||||||
5 | A' | 1516 | 1456 | ||||||
6 | A' | 1507 | 1447 | ||||||
7 | A' | 1495 | 1436 | ||||||
8 | A' | 1423 | 1366 | ||||||
9 | A' | 1417 | 1360 | ||||||
10 | A' | 1328 | 1275 | -187 | A" | 1462 | |||
11 | A' | 1140 | 1095 | ||||||
12 | A' | 1063 | 1021 | ||||||
13 | A' | 1040 | 998 | -393 | A' | 1391 | |||
14 | A' | 905 | 869 | ||||||
15 | A' | 448 | 430 | -871 | A" | 1301 | |||
16 | A' | 266 | 255 | -998 | A" | 1253 | |||
17 | A" | 3129 | 3004 | ||||||
18 | A" | 3111 | 2987 | 1877 | A' | 1110 | |||
19 | A" | 3092 | 2969 | 1938 | A' | 1031 | |||
20 | A" | 1503 | 1443 | 392 | A' | 1051 | |||
21 | A" | 1314 | 1261 | 377 | A' | 884 | |||
22 | A" | 1265 | 1215 | 325 | A" | 890 | |||
23 | A" | 1185 | 1138 | ||||||
24 | A" | 894 | 859 | 409 | A' | 450 | |||
25 | A" | 764 | 734 | 464 | A' | 270 | |||
26 | A" | 233 | 223 | 13 | A" | 210 | |||
27 | A" | 123 | 118 | -11 | 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.