Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Species | Name | Experimental Angle | Calculated Angle | Difference |
---|---|---|---|---|
H2CO | Formaldehyde | 121.9 | 121.7 | 0.2 |
HCOOH | Formic acid | 124.1 | 125.4 | -1.3 |
CHONH2 | formamide | 122.5 | 122.9 | -0.4 |
C2H4O | Ethylene oxide | 114.7 | 114.5 | 0.2 |
C3H6O | 2-Propen-1-ol | 113.3 | 110.9 | 2.4 |
C3H6O | 2-Propen-1-ol | 107.3 | 109.9 | -2.6 |
CH3CH2CHO | Propanal | 120.5 | 120.2 | 0.3 |
C4H8O2 | Ethyl acetate | 108.3 | 108.5 | -0.2 |
C3H3NO | Oxazole | 117.1 | 116.6 | 0.5 |
C3H3NO | Oxazole | 116.9 | 116.6 | 0.3 |
CH3OC2H5 | Ethane, methoxy- | 107.5 | 107.1 | 0.4 |
CH3OC2H5 | Ethane, methoxy- | 111.1 | 111.1 | -0.0 |
CH3OC2H5 | Ethane, methoxy- | 110.3 | 109.6 | 0.7 |
MP4/aug-cc-pVDZ 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 | C3H6O | 2-Propen-1-ol | -2.6 |
Most positive difference | C3H6O | 2-Propen-1-ol | 2.4 |