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' | 3111 | 3025 | ||||||
2 | A' | 3034 | 2951 | ||||||
3 | A' | 3026 | 2943 | ||||||
4 | A' | 3013 | 2929 | ||||||
5 | A' | 1507 | 1466 | ||||||
6 | A' | 1497 | 1456 | ||||||
7 | A' | 1484 | 1443 | ||||||
8 | A' | 1418 | 1379 | ||||||
9 | A' | 1407 | 1368 | ||||||
10 | A' | 1319 | 1282 | -180 | A" | 1462 | |||
11 | A' | 1135 | 1103 | ||||||
12 | A' | 1063 | 1033 | ||||||
13 | A' | 1040 | 1011 | -380 | A' | 1391 | |||
14 | A' | 897 | 873 | ||||||
15 | A' | 441 | 429 | -872 | A" | 1301 | |||
16 | A' | 255 | 247 | -1006 | A" | 1253 | |||
17 | A" | 3101 | 3015 | ||||||
18 | A" | 3078 | 2993 | 1883 | A' | 1110 | |||
19 | A" | 3053 | 2969 | 1938 | A' | 1031 | |||
20 | A" | 1492 | 1450 | 399 | A' | 1051 | |||
21 | A" | 1307 | 1271 | 387 | A' | 884 | |||
22 | A" | 1256 | 1222 | 332 | A" | 890 | |||
23 | A" | 1180 | 1148 | ||||||
24 | A" | 882 | 858 | 408 | A' | 450 | |||
25 | A" | 763 | 742 | 472 | A' | 270 | |||
26 | A" | 236 | 229 | 19 | A" | 210 | |||
27 | A" | 124 | 120 | -9 | 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.