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' | 193 | 185 | -2775 | A' | 2960 | |||
2 | A' | 249 | 239 | -2721 | A' | 2960 | |||
3 | A' | 649 | 621 | -825 | A' | 1446 | |||
4 | A' | 750 | 718 | -726 | A' | 1444 | |||
5 | A' | 1081 | 1034 | -250 | A' | 1284 | |||
6 | A' | 1244 | 1190 | -13 | A' | 1203 | |||
7 | A' | 1340 | 1282 | 230 | A' | 1052 | |||
8 | A' | 1508 | 1442 | 716 | A' | 726 | |||
9 | A' | 1513 | 1447 | 817 | A' | 630 | |||
10 | A' | 3128 | 2992 | 2741 | A' | 251 | |||
11 | A' | 3142 | 3006 | 2804 | A' | 202 | |||
12 | A" | 113 | 108 | -2902 | A" | 3010 | |||
13 | A" | 771 | 738 | -2272 | A" | 3010 | |||
14 | A" | 983 | 940 | -319 | A" | 1259 | |||
15 | A" | 1144 | 1094 | -17 | A" | 1111 | |||
16 | A" | 1307 | 1250 | 289 | A" | 961 | |||
17 | A" | 3190 | 3052 | 2289 | A" | 763 | |||
18 | A" | 3218 | 3079 | 2956 | A" | 123 |
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.