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	124.2	0.7
HCOOH	Formic acid	124.9	124.2	0.7
HCOOH	Formic acid	124.9	121.5	3.4
C4H2O3	Maleic Anhydride	122.6	121.5	1.1
C3H8O2	Methane, dimethoxy-	114.3	103.4	10.9
C3H6O3	1,3,5-Trioxane	112.0	112.5	-0.5
CO2	Carbon dioxide	180.0	180.0	0.0
CO2	Carbon dioxide	180.0	180.0	0.0
C4H8O2	Ethyl acetate	124.0	123.9	0.1
C2H2O4	Oxalic Acid	125.0	136.6	-11.6
C2H2O4	Oxalic Acid	125.0	136.5	-11.5
CH2O2	Dioxirane	66.2	60.8	5.4
C4H8O2	1,3-Dioxane	115.0	114.0	1.0
C3H2O3	vinylene carbonate	108.8	109.2	-0.4
CHOOCHO	diformyl ether	126.1	120.8	5.3
HOCO+	Hydrocarboxyl cation	174.4	168.7	5.7
C2H4O4	Formic acid dimer	126.2	128.8	-2.6

mPW1PW91/STO-3G for aOCO

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

Differences greater than 12 are in the 12 bin. Differences less than -12 are in the -12 bin.

	10
	8
	6
	4
	2
	0
		-12			-10			-8			-6			-4			-2			0			2			4			6			8			10			12
Angle difference calc. - exp. (degrees)

	Species	Name	Difference (degrees)
Most negative difference	C2H2O4	Oxalic Acid	-11.6
Most positive difference	C3H8O2	Methane, dimethoxy-	10.9