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 | 121.8 | 0.1 |
HCOOH | Formic acid | 124.1 | 125.3 | -1.2 |
CHONH2 | formamide | 122.5 | 122.9 | -0.4 |
C3H6O | 2-Propen-1-ol | 113.3 | 111.9 | 1.4 |
C3H6O | 2-Propen-1-ol | 107.3 | 110.5 | -3.2 |
C4H8O2 | Ethyl acetate | 108.3 | 108.5 | -0.2 |
C3H3NO | Oxazole | 117.1 | 116.8 | 0.3 |
C3H3NO | Oxazole | 116.9 | 116.6 | 0.3 |
CH3OC2H5 | Ethane, methoxy- | 107.5 | 108.0 | -0.5 |
CH3OC2H5 | Ethane, methoxy- | 111.1 | 111.4 | -0.4 |
CH3OC2H5 | Ethane, methoxy- | 110.3 | 109.5 | 0.8 |
CH3CH(CH3)ONO | Isopropyl nitrite | 109.5 | 105.7 | 3.8 |
CH3NO3 | Methyl nitrate | 110.4 | 111.1 | -0.7 |
CH3NO3 | Methyl nitrate | 103.4 | 103.9 | -0.5 |
CH3ONO | Methyl nitrite | 101.8 | 105.2 | -3.4 |
CH3ONO | Methyl nitrite | 110.0 | 110.5 | -0.5 |
HFCO | formyl fluoride | 127.3 | 128.4 | -1.1 |
HCO | Formyl radical | 119.5 | 123.6 | -4.1 |
LSDA/aug-cc-pVDZ for aHCO
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-5 | -4 | -3 | -2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | HCO | Formyl radical | -4.1 |
Most positive difference | CH3CH(CH3)ONO | Isopropyl nitrite | 3.8 |