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' | 3728 | 3534 | 17 | A' | 3517 | |||
2 | A' | 3332 | 3159 | 16 | A' | 3143 | |||
3 | A' | 3304 | 3132 | 9 | A' | 3123 | |||
4 | A' | 3302 | 3131 | 21 | A' | 3110 | |||
5 | A' | 1603 | 1520 | 72 | A' | 1448 | |||
6 | A' | 1548 | 1468 | 64 | A' | 1404 | |||
7 | A' | 1487 | 1410 | 82 | A' | 1328 | |||
8 | A' | 1402 | 1329 | 64 | A' | 1265 | |||
9 | A' | 1318 | 1249 | 61 | A' | 1188 | |||
10 | A' | 1179 | 1118 | 20 | A' | 1098 | |||
11 | A' | 1174 | 1113 | 50 | A' | 1062 | |||
12 | A' | 1125 | 1066 | 53 | A' | 1013 | |||
13 | A' | 1101 | 1044 | 56 | A' | 988 | |||
14 | A' | 959 | 909 | -14 | A' | 923 | |||
15 | A' | 924 | 876 | -22 | A' | 898 | |||
16 | A" | 784 | 744 | -87 | A" | 831 | |||
17 | A" | 764 | 725 | -33 | A" | 758 | |||
18 | A" | 682 | 647 | -27 | A" | 674 | |||
19 | A" | 657 | 622 | -41 | A" | 663 | |||
20 | A" | 589 | 559 | -62 | A" | 621 | |||
21 | A" | 295 | 280 | -259 | A" | 539 |
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.