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 | 3157 | 3013 | 18 | Ag | 2995 | |||
2 | Ag | 2180 | 2081 | 2 | Ag | 2079 | |||
3 | Ag | 1554 | 1483 | 53 | Ag | 1430 | |||
4 | Ag | 883 | 843 | -35 | Ag | 878 | |||
5 | Au | 807 | 770 | 34 | Au | 736 | |||
6 | B1u | 3158 | 3014 | 20 | B1u | 2994 | |||
7 | B1u | 1651 | 1575 | -33 | B1u | 1608 | |||
8 | B1u | 1490 | 1422 | 52 | B1u | 1370 | |||
9 | B2g | 923 | 881 | 3 | B2g | 878 | assumed under nu4 | ||
10 | B2g | 204 | 195 | -349 | B2g | 544 | moved from nu9 moved from nu9 | ||
11 | B2u | 3233 | 3086 | 6 | B2u | 3080 | |||
12 | B2u | 1121 | 1070 | 10 | B2u | 1060 | |||
13 | B2u | 205 | 195 | -20 | B2u | 215 | |||
14 | B3g | 3233 | 3086 | 27 | B3g | 3059 | |||
15 | B3g | 1097 | 1047 | B3g | 663 questionable | ||||
16 | B3g | 230 | 219 | -111 | B3g | 330 | |||
17 | B3u | 929 | 887 | 33 | B3u | 854 | |||
18 | B3u | 184 | 176 | -39 | 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.