National Institute of Standards and Technology

Computational Chemistry Comparison and Benchmark DataBase
Release 22	May 2022
NIST Standard Reference Database 101

I	Introduction
II	Experimental data
III	Calculated data
IV	Data comparisons
V	Cost comparisons
VI	Input and output files
VII	Tutorials and Units
VIII	Links to other sites
IX	Feedback
X	Older CCCBDB versions
XII	Geometries
XIII	Vibrations
XIV	Reaction data
XV	Entropy data
XVI	Bibliographic data
XVII	Ion data
XVIII	Bad calculations
XIX	Index of properties
XX	H-bond dimers
XXI	Oddities

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IV.D.4. (XII.A.2.)

Compare Angles

Click on entry for experimental details.

Species	Name	Experimental Angle	Calculated Angle	Difference
HCOOH	Formic acid	124.9	125.0	-0.1
HCOOH	Formic acid	124.9	122.4	2.5
C3H6O3	1,3,5-Trioxane	112.0	111.4	0.6
CO2	Carbon dioxide	180.0	180.0	0.0
C4H8O2	Ethyl acetate	124.0	123.6	0.4
C2H2O4	Oxalic Acid	125.0	125.2	-0.2
CHOOCHO	diformyl ether	126.1	121.6	4.6

MP4/TZVP for aOCO

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

Differences greater than 5.5 are in the 5.5 bin. Differences less than -0.5 are in the -0.5 bin.

	10
	8
	6
	4
	2
	0
		-0.5			0			0.5			1			1.5			2			2.5			3			3.5			4			4.5			5			5.5
Angle difference calc. - exp. (degrees)

	Species	Name	Difference (degrees)
Most negative difference	C2H2O4	Oxalic Acid	-0.2
Most positive difference	CHOOCHO	diformyl ether	4.6