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 | 123.4 | -1.5 |
C4H10O | Ethoxy ethane | 110.0 | 110.9 | -0.9 |
HCOOH | Formic acid | 124.1 | 127.1 | -3.0 |
CHONH2 | formamide | 122.5 | 124.0 | -1.5 |
C2H4O | Ethylene oxide | 114.7 | 115.9 | -1.2 |
HOCH2COOH | Hydroxyacetic acid | 110.6 | 113.5 | -2.9 |
CH2CHCHO | Acrolein | 121.3 | 123.0 | -1.7 |
CH2CHCHO | Acrolein | 120.2 | 123.0 | -2.8 |
C3H6O | 2-Propen-1-ol | 113.3 | 114.2 | -0.9 |
C3H6O | 2-Propen-1-ol | 107.3 | 112.2 | -4.9 |
CH3OCHO | methyl formate | 109.3 | 126.8 | -17.5 |
C3H8O2 | Methane, dimethoxy- | 110.3 | 107.0 | 3.3 |
C4H4O | Furan | 115.9 | 116.2 | -0.3 |
CH3OCH3 | Dimethyl ether | 107.1 | 107.0 | 0.1 |
CH3OCH3 | Dimethyl ether | 111.0 | 112.3 | -1.3 |
CH2C(CH3)OCH3 | 1-Propene, 2-methoxy- | 109.7 | 112.6 | -2.9 |
CH3CH2CHO | Propanal | 120.5 | 122.3 | -1.8 |
CH2O2 | Dioxirane | 115.8 | 116.4 | -0.5 |
C3H3NO | Oxazole | 117.1 | 117.8 | -0.7 |
C3H3NO | Oxazole | 116.9 | 117.4 | -0.5 |
SVWN/3-21G* for aHCO
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-18 | -16 | -14 | -12 | -10 | -8 | -6 | -4 | -2 | 0 | 2 | 4 | 6 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | CH3OCHO | methyl formate | -17.5 |
Most positive difference | C3H8O2 | Methane, dimethoxy- | 3.3 |