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' | 3479 | 3338 | 93 | A' | 3245 | |||
2 | A' | 3212 | 3082 | 62 | A' | 3020 | |||
3 | A' | 3088 | 2963 | 23 | A' | 2940 | |||
4 | A' | 1646 | 1579 | 3 | A' | 1576 | |||
5 | A' | 1497 | 1436 | 17 | A' | 1419 | |||
6 | A' | 1414 | 1357 | 24 | A' | 1333 | |||
7 | A' | 1063 | 1019 | -126 | A' | 1145 | |||
8 | A' | 932 | 894 | -95 | A' | 989 | |||
9 | A' | 828 | 794 | -87 | A' | 881 | |||
10 | A' | 667 | 640 | -138 | A' | 778 | |||
11 | A' | 593 | 569 | -120 | A' | 689 | |||
12 | A' | 373 | 358 | -175 | A' | 533 | |||
13 | A' | 333 | 319 | -174 | A' | 493 | |||
14 | A' | 237 | 227 | -91 | A' | 318 | |||
15 | A" | 3622 | 3476 | 156 | A" | 3320 | |||
16 | A" | 3217 | 3087 | 67 | A" | 3020 | |||
17 | A" | 1503 | 1442 | ||||||
18 | A" | 1168 | 1121 | -194 | A" | 1315 | |||
19 | A" | 1052 | 1009 | -157 | A" | 1166 | |||
20 | A" | 935 | 897 | -63 | A" | 960 | |||
21 | A" | 303 | 290 | -139 | A" | 429 | |||
22 | A" | 251 | 240 | ||||||
23 | A" | 172 | 165 | ||||||
24 | A" | 170 | 163 |
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.