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 | A1 | 3023 | 2829 | -231 | A1 | 3060 | |||
2 | A1 | 2970 | 2780 | -155 | A1 | 2935 | |||
3 | A1 | 1768 | 1654 | 84 | A1 | 1570 | |||
4 | A1 | 1740 | 1629 | 179 | A1 | 1450 | |||
5 | A1 | 1300 | 1216 | -60 | A1 | 1276 | |||
6 | A1 | 1205 | 1128 | -58 | A1 | 1186 | |||
7 | A1 | 1082 | 1012 | -101 | A1 | 1113 | |||
8 | A1 | 895 | 838 | -48 | A1 | 886 | |||
9 | A2 | 3053 | 2858 | -97 | A2 | 2955 | |||
10 | A2 | 1600 | 1498 | 222 | A2 | 1276 | |||
11 | A2 | 1196 | 1120 | 39 | A2 | 1081 | |||
12 | A2 | 1014 | 949 | 99 | A2 | 850 | |||
13 | A2 | 466 | 436 | 111 | A2 | 325 | |||
14 | B1 | 3049 | 2854 | -101 | B1 | 2955 | |||
15 | B1 | 1131 | 1058 | -16 | B1 | 1074 | |||
16 | B1 | 1068 | 999 | 153 | B1 | 846 | |||
17 | B1 | 970 | 908 | 273 | B1 | 635 | |||
18 | B2 | 3002 | 2810 | -237 | B2 | 3047 | |||
19 | B2 | 2954 | 2765 | -151 | B2 | 2916 | |||
20 | B2 | 1691 | 1583 | 156 | B2 | 1427 | |||
21 | B2 | 1450 | 1357 | 63 | B2 | 1294 | |||
22 | B2 | 1209 | 1132 | -82 | B2 | 1214 | |||
23 | B2 | 933 | 874 | -14 | B2 | 888 | |||
24 | B2 | 733 | 686 | -54 | B2 | 740 |
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.