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 | 122.0 | -0.1 |
HCOOH | Formic acid | 124.1 | 125.3 | -1.2 |
CHONH2 | formamide | 122.5 | 123.0 | -0.5 |
C2H4O | Ethylene oxide | 114.7 | 115.1 | -0.4 |
CH3CH2CHO | Propanal | 120.5 | 120.4 | 0.1 |
C3H3NO | Oxazole | 117.1 | 116.5 | 0.6 |
C3H3NO | Oxazole | 116.9 | 116.7 | 0.2 |
CH3OC2H5 | Ethane, methoxy- | 107.5 | 107.6 | -0.1 |
CH3OC2H5 | Ethane, methoxy- | 111.1 | 111.4 | -0.3 |
CH3OC2H5 | Ethane, methoxy- | 110.3 | 109.9 | 0.4 |
MP4=FULL/cc-pVTZ for aHCO
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-1.2 | -1 | -0.8 | -0.6 | -0.4 | -0.2 | 2.22044604925031E-16 | 0.2 | 0.4 | 0.6 | 0.8 | 1 | 1.2 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | HCOOH | Formic acid | -1.2 |
Most positive difference | C3H3NO | Oxazole | 0.6 |