return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules

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 124.1 125.5 -1.4
C2H4O Ethylene oxide 114.7 115.2 -0.5
CH3CH2CHO Propanal 120.5 120.4 0.1
C4H8O2 Ethyl acetate 108.3 108.9 -0.6
CH3OC2H5 Ethane, methoxy- 107.5 106.9 0.5
CH3OC2H5 Ethane, methoxy- 111.1 111.5 -0.5
CH3OC2H5 Ethane, methoxy- 110.3 110.1 0.2

MP4=FULL/6-31G* for aHCO

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


Differences greater than 1 are in the 1 bin. Differences less than -1.4 are in the -1.4 bin.

histogram chart 10
histogram chart 8
histogram chart 6
histogram chart 4
histogram chart 2
histogram chart 0 histogram chart histogram chart histogram chart histogram chart histogram chart
-1.4 -1.2 -1 -0.8 -0.6 -0.4 -0.2 2.22044604925031E-16 0.2 0.4 0.6 0.8 1
Angle difference calc. - exp. (degrees)

  Species Name Difference (degrees)
Most negative difference HCOOH Formic acid -1.4
Most positive difference CH3OC2H5 Ethane, methoxy- 0.5