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 |
---|---|---|---|---|
HClO4 | perchloric acid | 115.0 | 91.1 | 23.9 |
HClO4 | perchloric acid | 114.6 | 92.5 | 22.1 |
HClO4 | perchloric acid | 101.5 | 105.9 | -4.4 |
HClO4 | perchloric acid | 104.2 | 131.3 | -27.1 |
ClFO3 | Perchloryl fluoride | 115.3 | 113.6 | 1.7 |
OClO | Chlorine dioxide | 117.4 | 110.6 | 6.8 |
HF/3-21G for aOClO
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-30 | -25 | -20 | -15 | -10 | -5 | 0 | 5 | 10 | 15 | 20 | 25 | 30 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | HClO4 | perchloric acid | -27.1 |
Most positive difference | HClO4 | perchloric acid | 23.9 |