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' | 3528 | 3340 | 95 | A' | 3245 | |||
2 | A' | 3272 | 3097 | 77 | A' | 3020 | |||
3 | A' | 3134 | 2967 | 27 | A' | 2940 | |||
4 | A' | 1610 | 1524 | -52 | A' | 1576 | |||
5 | A' | 1489 | 1409 | -10 | A' | 1419 | |||
6 | A' | 1394 | 1319 | -14 | A' | 1333 | |||
7 | A' | 1046 | 990 | -155 | A' | 1145 | |||
8 | A' | 863 | 817 | -172 | A' | 989 | |||
9 | A' | 838 | 793 | -88 | A' | 881 | |||
10 | A' | 645 | 610 | -168 | A' | 778 | |||
11 | A' | 543 | 514 | -175 | A' | 689 | |||
12 | A' | 367 | 347 | -186 | A' | 533 | |||
13 | A' | 333 | 315 | -178 | A' | 493 | |||
14 | A' | 231 | 218 | -100 | A' | 318 | |||
15 | A" | 3691 | 3494 | 174 | A" | 3320 | |||
16 | A" | 3279 | 3104 | 84 | A" | 3020 | |||
17 | A" | 1492 | 1412 | ||||||
18 | A" | 1149 | 1088 | -227 | A" | 1315 | |||
19 | A" | 1029 | 974 | -192 | A" | 1166 | |||
20 | A" | 937 | 887 | -73 | A" | 960 | |||
21 | A" | 304 | 288 | -141 | A" | 429 | |||
22 | A" | 247 | 234 | ||||||
23 | A" | 159 | 150 | ||||||
24 | A" | 153 | 145 |
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.