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 121.9 122.3 -0.4
HCOOH Formic acid 124.1 125.7 -1.6
C2H4O Ethylene oxide 114.7 115.2 -0.5
CH3CH2CHO Propanal 120.5 120.7 -0.2
C4H8O2 Ethyl acetate 108.3 109.0 -0.7
C3H3NO Oxazole 117.1 116.3 0.8
C3H3NO Oxazole 116.9 116.5 0.4
CH3OC2H5 Ethane, methoxy- 107.5 107.2 0.3
CH3OC2H5 Ethane, methoxy- 111.1 111.5 -0.4
CH3OC2H5 Ethane, methoxy- 110.3 110.1 0.2

MP4=FULL/6-311G** for aHCO

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


Differences greater than 4 are in the 4 bin. Differences less than -2 are in the -2 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4
histogram chart 2 histogram chart
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart
-2 -1.5 -1 -0.5 0 0.5 1 1.5 2 2.5 3 3.5 4
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference HCOOH Formic acid -1.6
Most positive difference C3H3NO Oxazole 0.8