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 | 3075 | 3051 | 78 | A | 2973 | |||
2 | A | 2997 | 2975 | 75 | A | 2900 | |||
3 | A | 1500 | 1488 | ||||||
4 | A | 1348 | 1338 | -49 | A | 1387 | |||
5 | A | 1141 | 1132 | -70 | A | 1202 | |||
6 | A | 1070 | 1062 | -81 | A | 1143 | |||
7 | A | 911 | 904 | -133 | A | 1037 | |||
8 | A | 806 | 800 | -156 | A | 956 | |||
9 | A | 713 | 707 | -103 | A | 810 | |||
10 | A | 638 | 633 | -104 | A | 737 | |||
11 | A | 343 | 340 | -12 | A | 352 | |||
12 | B | 3076 | 3053 | 86 | B | 2967 | |||
13 | B | 2992 | 2970 | 76 | B | 2894 | |||
14 | B | 1489 | 1477 | -6 | B | 1483 | |||
15 | B | 1307 | 1298 | -48 | B | 1346 | |||
16 | B | 1134 | 1125 | -71 | B | 1196 | |||
17 | B | 1065 | 1057 | -72 | B | 1129 | |||
18 | B | 937 | 929 | -149 | B | 1078 | |||
19 | B | 765 | 760 | -166 | B | 926 | |||
20 | B | 616 | 612 | -86 | B | 698 | |||
21 | B | 148 | 147 | -46 | 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.