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 | 3119 | 2998 | 47 | A1 | 2951 | |||
2 | A1 | 3083 | 2963 | 101 | A1 | 2862 | |||
3 | A1 | 1533 | 1474 | 6 | A1 | 1468 | |||
4 | A1 | 1186 | 1140 | -13 | A1 | 1153 | |||
5 | A1 | 1017 | 978 | -26 | A1 | 1004 | |||
6 | A1 | 149 | 143 | -56 | A1 | 199 | |||
7 | A2 | 1288 | 1239 | -21 | A2 | 1260 | |||
8 | A2 | 972 | 934 | -7 | A2 | 941 | |||
9 | B1 | 1260 | 1211 | -20 | B1 | 1231 | |||
10 | B1 | 1181 | 1135 | -7 | B1 | 1142 | |||
11 | B1 | 972 | 935 | 7 | B1 | 928 | |||
12 | B2 | 3161 | 3038 | 65 | B2 | 2973 | |||
13 | B2 | 3065 | 2946 | 12 | B2 | 2934 | |||
14 | B2 | 1508 | 1449 | 10 | B2 | 1440 | |||
15 | B2 | 872 | 838 | -45 | B2 | 883 | |||
16 | B2 | 660 | 634 | 9 | B2 | 625 | |||
17 | E | 3136 | 3014 | 55 | E | 2959 | |||
18 | E | 3070 | 2951 | 89 | E | 2862 | |||
19 | E | 1504 | 1446 | 5 | E | 1441 | |||
20 | E | 1297 | 1247 | -5 | E | 1252 | |||
21 | E | 1248 | 1199 | -18 | E | 1217 | |||
22 | E | 922 | 887 | -6 | E | 893 | |||
23 | E | 767 | 738 | -8 | E | 746 |
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.