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
H2NCH2COOH	Glycine	110.5	108.9	1.6
C3H8O2	Propylene glycol	108.0	51.7	56.3
CH3CH2OH	Ethanol	105.4	107.9	-2.5
CH3CH2OH	Ethanol	105.4	107.9	-2.5
HCOOH	Formic acid	106.3	109.2	-2.9
HCOOH	Formic acid	106.3	109.2	-2.9
HCOOH	Formic acid	106.3	111.4	-5.1
CH3OH	Methyl alcohol	108.9	107.4	1.5
CH3OH	Methyl alcohol	108.9	107.4	1.5
C4H10O	Ethanol, 1,1-dimethyl-	108.0	65.2	42.8
CF3COOH	trifluoroacetic acid	107.0	108.2	-1.2
HOCH2COOH	Hydroxyacetic acid	105.5	109.6	-4.1
HOCH2COOH	Hydroxyacetic acid	105.2	104.8	0.4
C3H6O	2-Propen-1-ol	107.3	78.8	28.5
C2H6O2	1,2-Ethanediol	104.5	109.2	-4.7
C6H5OH	phenol	109.0	111.2	-2.2
C2H2O4	Oxalic Acid	104.4	107.1	-2.7
C2H2O4	Oxalic Acid	104.4	107.1	-2.7
C3H8O2	1,3-Propanediol	109.0	105.6	3.4
C3H8O2	1,3-Propanediol	97.0	110.8	-13.8
CH2CHOH	ethenol	108.3	110.0	-1.7
HOCO+	Hydrocarboxyl cation	119.4	131.4	-12.0

HSEh1PBE/3-21G for aHOC

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

Differences greater than 100 are in the 100 bin. Differences less than -20 are in the -20 bin.

	16
	14
	12
	10
	8
	6
	4
	2
	0
		-20			-10			0			10			20			30			40			50			60			70			80			90			100
Angle difference calc. - exp. (degrees)

	Species	Name	Difference (degrees)
Most negative difference	C3H8O2	1,3-Propanediol	-13.8
Most positive difference	C3H8O2	Propylene glycol	56.3