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 |
---|---|---|---|---|
C2H6 | Ethane | 110.9 | 111.2 | -0.3 |
C2H4 | Ethylene | 121.2 | 121.5 | -0.3 |
CH3CCH | propyne | 110.6 | 110.6 | 0.0 |
CH3CN | Acetonitrile | 109.4 | 109.8 | -0.4 |
CH3CHO | Acetaldehyde | 117.5 | 115.7 | 1.8 |
C2H4O | Ethylene oxide | 119.1 | 119.3 | -0.2 |
C3H3NO | Isoxazole | 133.4 | 111.8 | 21.6 |
C2H2N2O | Furazan | 130.2 | 130.6 | -0.4 |
C2H4S | Thiirane | 117.9 | 118.0 | -0.1 |
CH2CO | Ketene | 118.7 | 119.0 | -0.3 |
C2H4F2 | 1,2-difluoroethane | 111.4 | 110.8 | 0.6 |
C2H4F2 | 1,2-difluoroethane | 108.4 | 109.6 | -1.2 |
C2H4F2 | 1,2-difluoroethane | 111.3 | 108.7 | 2.6 |
C3H4 | cyclopropene | 149.9 | 149.9 | -0.1 |
C3H4 | cyclopropene | 145.6 | 145.4 | 0.2 |
C3H4 | cyclopropene | 119.2 | 119.4 | -0.1 |
CH3CHS | Thioacetaldehyde | 119.4 | 115.3 | 4.1 |
CH3CHS | Thioacetaldehyde | 111.2 | 111.3 | -0.1 |
CH3CHS | Thioacetaldehyde | 110.1 | 109.7 | 0.4 |
MP3/daug-cc-pVTZ for aHCC
14 | ||||||||||||||||||||||||||||||||||||||||
12 | ||||||||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-2 | 0 | 2 | 4 | 6 | 8 | 10 | 12 | 14 | 16 | 18 | 20 | 22 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C2H4F2 | 1,2-difluoroethane | -1.2 |
Most positive difference | C3H3NO | Isoxazole | 21.6 |