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 | 3133 | 3022 | 27 | Ag | 2995 | |||
2 | Ag | 2218 | 2139 | 60 | Ag | 2079 | |||
3 | Ag | 1443 | 1392 | -38 | Ag | 1430 | |||
4 | Ag | 908 | 875 | -3 | Ag | 878 | |||
5 | Au | 765 | 738 | 2 | Au | 736 | |||
6 | B1u | 3136 | 3025 | 31 | B1u | 2994 | |||
7 | B1u | 1689 | 1629 | 21 | B1u | 1608 | |||
8 | B1u | 1388 | 1339 | -31 | B1u | 1370 | |||
9 | B2g | 885 | 853 | -25 | B2g | 878 | assumed under nu4 | ||
10 | B2g | 445 | 429 | -115 | B2g | 544 | moved from nu9 moved from nu9 | ||
11 | B2u | 3223 | 3109 | 29 | B2u | 3080 | |||
12 | B2u | 1020 | 984 | -76 | B2u | 1060 | |||
13 | B2u | 214 | 206 | -9 | B2u | 215 | |||
14 | B3g | 3223 | 3109 | 50 | B3g | 3059 | |||
15 | B3g | 972 | 938 | B3g | 663 questionable | ||||
16 | B3g | 157 | 151 | -179 | B3g | 330 | |||
17 | B3u | 890 | 858 | 4 | B3u | 854 | |||
18 | B3u | 210 | 202 | -13 | 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.