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 |
---|---|---|---|---|
H2CO | Formaldehyde | 121.9 | 123.0 | -1.1 |
HCOOH | Formic acid | 124.1 | 127.0 | -2.9 |
CHONH2 | formamide | 122.5 | 123.6 | -1.1 |
C2H4O | Ethylene oxide | 114.7 | 115.0 | -0.3 |
CH3CH2CHO | Propanal | 120.5 | 121.7 | -1.2 |
C4H8O2 | Ethyl acetate | 108.3 | 109.4 | -1.1 |
C3H3NO | Oxazole | 117.1 | 115.9 | 1.2 |
C3H3NO | Oxazole | 116.9 | 116.0 | 0.9 |
CH3OC2H5 | Ethane, methoxy- | 107.5 | 106.0 | 1.5 |
CH3OC2H5 | Ethane, methoxy- | 111.1 | 111.8 | -0.7 |
CH3OC2H5 | Ethane, methoxy- | 110.3 | 110.6 | -0.3 |
MP4=FULL/3-21G for aHCO
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-3 | -2.5 | -2 | -1.5 | -1 | -0.5 | 0 | 0.5 | 1 | 1.5 | 2 | 2.5 | 3 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | HCOOH | Formic acid | -2.9 |
Most positive difference | CH3OC2H5 | Ethane, methoxy- | 1.5 |