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 |
---|---|---|---|---|
CH3NO2 | Methane, nitro- | 125.3 | 125.8 | -0.5 |
C2H5NO3 | Nitric acid, ethyl ester | 111.0 | 112.5 | -1.5 |
C2H5NO3 | Nitric acid, ethyl ester | 118.0 | 117.8 | 0.2 |
HNO3 | Nitric acid | 115.1 | 114.5 | 0.6 |
HNO3 | Nitric acid | 130.3 | 130.7 | -0.4 |
HNO3 | Nitric acid | 113.9 | 114.8 | -0.9 |
FNO2 | Nitryl fluoride | 136.0 | 131.4 | 4.6 |
NO2 | Nitrogen dioxide | 134.1 | 129.5 | 4.6 |
M06-2X/STO-3G for aONO
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
-2 | -1 | 0 | 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | 9 | 10 | ||||||||||||||||||||||||||||
Angle difference calc. - exp. (degrees) |
Species | Name | Difference (degrees) | |
---|---|---|---|
Most negative difference | C2H5NO3 | Nitric acid, ethyl ester | -1.5 |
Most positive difference | FNO2 | Nitryl fluoride | 4.6 |