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 | 3004 | 2989 | 30 | A1 | 2959 | |||
2 | A1 | 2951 | 2935 | 5 | A1 | 2930 | |||
3 | A1 | 1503 | 1495 | 22 | A1 | 1473 | |||
4 | A1 | 1460 | 1452 | -9 | A1 | 1461 | |||
5 | A1 | 1328 | 1321 | -21 | A1 | 1342 | |||
6 | A1 | 995 | 989 | -145 | A1 | 1134 | |||
7 | A1 | 866 | 862 | -156 | A1 | 1018 | |||
8 | A1 | 778 | 774 | -134 | A1 | 908 | |||
9 | A2 | 2985 | 2969 | -31 | A2 | 3000 | |||
10 | A2 | 1198 | 1191 | -92 | A2 | 1283 | |||
11 | A2 | 1117 | 1111 | -74 | A2 | 1185 | |||
12 | A2 | 818 | 814 | -172 | A2 | 986 | |||
13 | B1 | 3056 | 3040 | 33 | B1 | 3007 | |||
14 | B1 | 2982 | 2967 | 27 | B1 | 2940 | |||
15 | B1 | 1156 | 1150 | -75 | B1 | 1225 | |||
16 | B1 | 1103 | 1097 | -45 | B1 | 1142 | |||
17 | B1 | 752 | 748 | -88 | B1 | 836 | |||
18 | B1 | 28 | 28 | -62 | B1 | 90 | |||
19 | B2 | 2942 | 2926 | -40 | B2 | 2966 | |||
20 | B2 | 1475 | 1468 | -40 | B2 | 1508 | |||
21 | B2 | 1269 | 1262 | -196 | B2 | 1458 | |||
22 | B2 | 1222 | 1216 | -147 | B2 | 1363 | |||
23 | B2 | 962 | 957 | -271 | B2 | 1228 | |||
24 | B2 | 907 | 902 | -34 | 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.