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 | 3016 | 2995 | 36 | A1 | 2959 | |||
2 | A1 | 2944 | 2924 | -6 | A1 | 2930 | |||
3 | A1 | 1490 | 1480 | 7 | A1 | 1473 | |||
4 | A1 | 1441 | 1431 | -30 | A1 | 1461 | |||
5 | A1 | 1327 | 1318 | -24 | A1 | 1342 | |||
6 | A1 | 1026 | 1019 | -115 | A1 | 1134 | |||
7 | A1 | 902 | 896 | -122 | A1 | 1018 | |||
8 | A1 | 780 | 775 | -133 | A1 | 908 | |||
9 | A2 | 2974 | 2953 | -47 | A2 | 3000 | |||
10 | A2 | 1196 | 1188 | -95 | A2 | 1283 | |||
11 | A2 | 1124 | 1116 | -69 | A2 | 1185 | |||
12 | A2 | 813 | 807 | -179 | A2 | 986 | |||
13 | B1 | 3067 | 3046 | 39 | B1 | 3007 | |||
14 | B1 | 2972 | 2951 | 11 | B1 | 2940 | |||
15 | B1 | 1154 | 1146 | -79 | B1 | 1225 | |||
16 | B1 | 1104 | 1096 | -46 | B1 | 1142 | |||
17 | B1 | 745 | 740 | -96 | B1 | 836 | |||
18 | B1 | 25i | 25i | -114 | B1 | 90 | |||
19 | B2 | 2934 | 2913 | -53 | B2 | 2966 | |||
20 | B2 | 1461 | 1451 | -57 | B2 | 1508 | |||
21 | B2 | 1264 | 1255 | -203 | B2 | 1458 | |||
22 | B2 | 1216 | 1207 | -156 | B2 | 1363 | |||
23 | B2 | 1004 | 997 | -231 | B2 | 1228 | |||
24 | B2 | 929 | 923 | -13 | B2 | 936 |
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.