Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules |
Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
BF3 | Borane, trifluoro- | 120.0 | 120.0 | -0.0 |
CID/6-311+G(3df,2pd) for aFBF
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-0.00000024 | -0.00000022 | -0.0000002 | -0.00000018 | -0.00000016 | -0.00000014 | -0.00000012 | -0.0000001 | -0.00000008 | -0.00000006 | -0.00000004 | -0.00000002 | 5.29395592033938E-23 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | BF3 | Borane, trifluoro- | -0.0 |
Most positive difference | BF3 | Borane, trifluoro- | -0.0 |