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 | 3123 | 3030 | 35 | Ag | 2995 | |||
2 | Ag | 2203 | 2138 | 59 | Ag | 2079 | |||
3 | Ag | 1451 | 1408 | -22 | Ag | 1430 | |||
4 | Ag | 903 | 877 | -1 | Ag | 878 | |||
5 | Au | 763 | 741 | 5 | Au | 736 | |||
6 | B1u | 3126 | 3033 | 39 | B1u | 2994 | |||
7 | B1u | 1677 | 1628 | 20 | B1u | 1608 | |||
8 | B1u | 1395 | 1354 | -16 | B1u | 1370 | |||
9 | B2g | 891 | 864 | -14 | B2g | 878 | assumed under nu4 | ||
10 | B2g | 407 | 395 | -149 | B2g | 544 | moved from nu9 moved from nu9 | ||
11 | B2u | 3208 | 3113 | 33 | B2u | 3080 | |||
12 | B2u | 1026 | 996 | -64 | B2u | 1060 | |||
13 | B2u | 212 | 206 | -9 | B2u | 215 | |||
14 | B3g | 3208 | 3113 | 54 | B3g | 3059 | |||
15 | B3g | 976 | 947 | B3g | 663 questionable | ||||
16 | B3g | 69 | 67 | -263 | B3g | 330 | |||
17 | B3u | 896 | 869 | 15 | B3u | 854 | |||
18 | B3u | 206 | 200 | -15 | 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.