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 | Ag | 3105 | 3011 | 16 | Ag | 2995 | |||
2 | Ag | 2126 | 2062 | -17 | Ag | 2079 | |||
3 | Ag | 1531 | 1485 | 55 | Ag | 1430 | |||
4 | Ag | 865 | 839 | -39 | Ag | 878 | |||
5 | Au | 778 | 754 | 18 | Au | 736 | |||
6 | B1u | 3106 | 3013 | 19 | B1u | 2994 | |||
7 | B1u | 1620 | 1571 | -37 | B1u | 1608 | |||
8 | B1u | 1463 | 1419 | 49 | B1u | 1370 | |||
9 | B2g | 890 | 864 | -14 | B2g | 878 | assumed under nu4 | ||
10 | B2g | 265 | 257 | -287 | B2g | 544 | moved from nu9 moved from nu9 | ||
11 | B2u | 3179 | 3083 | 3 | B2u | 3080 | |||
12 | B2u | 1104 | 1071 | 11 | B2u | 1060 | |||
13 | B2u | 199 | 193 | -22 | B2u | 215 | |||
14 | B3g | 3179 | 3083 | 24 | B3g | 3059 | |||
15 | B3g | 1082 | 1049 | B3g | 663 questionable | ||||
16 | B3g | 248 | 241 | -89 | B3g | 330 | |||
17 | B3u | 896 | 868 | 14 | B3u | 854 | |||
18 | B3u | 185 | 180 | -35 | B3u | 215 | asssumed from nu13 |
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.