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 | 3217 | 3078 | 105 | A | 2973 | |||
2 | A | 3124 | 2989 | 89 | A | 2900 | |||
3 | A | 1575 | 1507 | ||||||
4 | A | 1411 | 1350 | -37 | A | 1387 | |||
5 | A | 1190 | 1139 | -63 | A | 1202 | |||
6 | A | 1119 | 1070 | -73 | A | 1143 | |||
7 | A | 954 | 913 | -124 | A | 1037 | |||
8 | A | 859 | 822 | -134 | A | 956 | |||
9 | A | 710 | 680 | -130 | A | 810 | |||
10 | A | 670 | 641 | -96 | A | 737 | |||
11 | A | 333 | 319 | -33 | A | 352 | |||
12 | B | 3219 | 3080 | 113 | B | 2967 | |||
13 | B | 3121 | 2986 | 92 | B | 2894 | |||
14 | B | 1565 | 1498 | 15 | B | 1483 | |||
15 | B | 1372 | 1313 | -33 | B | 1346 | |||
16 | B | 1178 | 1127 | -69 | B | 1196 | |||
17 | B | 1118 | 1070 | -59 | B | 1129 | |||
18 | B | 1004 | 961 | -117 | B | 1078 | |||
19 | B | 838 | 802 | -124 | B | 926 | |||
20 | B | 634 | 607 | -91 | B | 698 | |||
21 | B | 155 | 149 | -44 | 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.