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 |
---|---|---|---|---|
NH2CONH2 | Urea | 122.6 | 122.9 | -0.2 |
C3H7NO | dimethylformamide | 123.5 | 125.4 | -1.9 |
CHONH2 | formamide | 124.7 | 124.6 | 0.1 |
HNCO | Isocyanic acid | 172.6 | 170.3 | 2.3 |
HCONHCH3 | N-methylformamide | 124.6 | 124.0 | 0.6 |
C3H3NO | Oxazole | 115.0 | 112.3 | 2.7 |
MP2=FULL/6-31G for aNCO
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | 3.5 | 4 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C3H7NO | dimethylformamide | -1.9 |
Most positive difference | C3H3NO | Oxazole | 2.7 |