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 | 3008 | 2985 | 12 | A | 2973 | |||
2 | A | 2929 | 2907 | 7 | A | 2900 | |||
3 | A | 1496 | 1485 | ||||||
4 | A | 1381 | 1370 | -17 | A | 1387 | |||
5 | A | 1175 | 1166 | -36 | A | 1202 | |||
6 | A | 1108 | 1099 | -44 | A | 1143 | |||
7 | A | 980 | 973 | -64 | A | 1037 | |||
8 | A | 900 | 893 | -63 | A | 956 | |||
9 | A | 763 | 757 | -53 | A | 810 | |||
10 | A | 697 | 692 | -45 | A | 737 | |||
11 | A | 368 | 365 | 13 | A | 352 | |||
12 | B | 3007 | 2984 | 17 | B | 2967 | |||
13 | B | 2926 | 2903 | 9 | B | 2894 | |||
14 | B | 1484 | 1472 | -11 | B | 1483 | |||
15 | B | 1325 | 1314 | -32 | B | 1346 | |||
16 | B | 1168 | 1159 | -37 | B | 1196 | |||
17 | B | 1100 | 1092 | -37 | B | 1129 | |||
18 | B | 1027 | 1019 | -59 | B | 1078 | |||
19 | B | 867 | 860 | -66 | B | 926 | |||
20 | B | 668 | 663 | -35 | B | 698 | |||
21 | B | 156 | 155 | -38 | B | 193 |
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.