return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Compare Angles

18 10 26 16 25

Click on entry for experimental details.
Species Name Experimental Angle Calculated Angle Difference
H2CO Formaldehyde 121.9 121.9 0.0
HCOOH Formic acid 124.1 125.3 -1.2
CHONH2 formamide 122.5 122.8 -0.3
HOCH2COOH Hydroxyacetic acid 110.6 111.9 -1.3
C3H6O 2-Propen-1-ol 113.3 112.0 1.3
C3H6O 2-Propen-1-ol 107.3 110.6 -3.3
C4H8O2 Ethyl acetate 108.3 108.6 -0.3
C3H3NO Oxazole 117.1 116.7 0.4
C3H3NO Oxazole 116.9 116.6 0.3
CH3OC2H5 Ethane, methoxy- 107.5 107.9 -0.4
CH3OC2H5 Ethane, methoxy- 111.1 111.6 -0.5
CH3OC2H5 Ethane, methoxy- 110.3 109.7 0.6
CH3CH(CH3)ONO Isopropyl nitrite 109.5 106.0 3.5
CH3NO3 Methyl nitrate 110.4 111.3 -0.9
CH3NO3 Methyl nitrate 103.4 103.7 -0.3
CH3ONO Methyl nitrite 101.8 105.0 -3.2
CH3ONO Methyl nitrite 110.0 110.7 -0.7
HFCO formyl fluoride 127.3 128.2 -0.9
HCO Formyl radical 119.5 123.4 -3.9

LSDA/6-31+G** for aHCO

Histogram of angle differences (in degrees) vs number of species


Differences greater than 8 are in the 8 bin. Differences less than -4 are in the -4 bin.

histogram chart 10
histogram chart 8
histogram chart 6 histogram chart
histogram chart 4 histogram chart histogram chart
histogram chart 2 histogram chart histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart histogram chart
-4 -3 -2 -1 0 1 2 3 4 5 6 7 8
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference HCO Formyl radical -3.9
Most positive difference CH3CH(CH3)ONO Isopropyl nitrite 3.5