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' | 3076 | 3034 | ||||||
2 | A' | 2995 | 2953 | ||||||
3 | A' | 2981 | 2940 | ||||||
4 | A' | 2975 | 2934 | ||||||
5 | A' | 1518 | 1497 | ||||||
6 | A' | 1504 | 1483 | ||||||
7 | A' | 1496 | 1476 | ||||||
8 | A' | 1417 | 1397 | ||||||
9 | A' | 1389 | 1370 | ||||||
10 | A' | 1320 | 1302 | -160 | A" | 1462 | |||
11 | A' | 1134 | 1118 | ||||||
12 | A' | 1042 | 1027 | ||||||
13 | A' | 987 | 973 | -418 | A' | 1391 | |||
14 | A' | 894 | 882 | ||||||
15 | A' | 432 | 426 | -875 | A" | 1301 | |||
16 | A' | 254 | 251 | -1002 | A" | 1253 | |||
17 | A" | 3067 | 3025 | ||||||
18 | A" | 3043 | 3001 | 1891 | A' | 1110 | |||
19 | A" | 3021 | 2979 | 1948 | A' | 1031 | |||
20 | A" | 1503 | 1482 | 431 | A' | 1051 | |||
21 | A" | 1301 | 1283 | 399 | A' | 884 | |||
22 | A" | 1242 | 1225 | 335 | A" | 890 | |||
23 | A" | 1154 | 1139 | ||||||
24 | A" | 898 | 885 | 435 | A' | 450 | |||
25 | A" | 775 | 764 | 494 | A' | 270 | |||
26 | A" | 230 | 227 | 17 | A" | 210 | |||
27 | A" | 126 | 124 | -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.