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 | 3020 | 2995 | 22 | A | 2973 | |||
2 | A | 2943 | 2920 | 20 | A | 2900 | |||
3 | A | 1510 | 1498 | ||||||
4 | A | 1388 | 1377 | -10 | A | 1387 | |||
5 | A | 1180 | 1171 | -31 | A | 1202 | |||
6 | A | 1113 | 1104 | -39 | A | 1143 | |||
7 | A | 982 | 974 | -63 | A | 1037 | |||
8 | A | 903 | 895 | -61 | A | 956 | |||
9 | A | 763 | 756 | -54 | A | 810 | |||
10 | A | 697 | 692 | -45 | A | 737 | |||
11 | A | 368 | 365 | 13 | A | 352 | |||
12 | B | 3019 | 2994 | 27 | B | 2967 | |||
13 | B | 2940 | 2916 | 22 | B | 2894 | |||
14 | B | 1497 | 1485 | 2 | B | 1483 | |||
15 | B | 1330 | 1319 | -27 | B | 1346 | |||
16 | B | 1173 | 1164 | -32 | B | 1196 | |||
17 | B | 1105 | 1096 | -33 | B | 1129 | |||
18 | B | 1030 | 1021 | -57 | B | 1078 | |||
19 | B | 869 | 862 | -64 | B | 926 | |||
20 | B | 669 | 663 | -35 | B | 698 | |||
21 | B | 156 | 154 | -39 | 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.