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	105.5	5.0
H2NCH2COOH	Glycine	110.5	104.6	5.9
C3H8O2	Propylene glycol	108.0	104.1	3.9
C3H8O2	Propylene glycol	108.0	105.7	2.3
CH3CH2OH	Ethanol	105.4	107.0	-1.6
CH3CH2OH	Ethanol	105.4	108.4	-3.0
CH3CH2OH	Ethanol	105.4	107.1	-1.7
HCOOH	Formic acid	106.3	105.8	0.5
HCOOH	Formic acid	106.3	105.8	0.5
HCOOH	Formic acid	106.3	107.2	-0.9
HCOOH	Formic acid	106.3	105.8	0.5
HCOOH	Formic acid	106.3	108.6	-2.3
CH3OH	Methyl alcohol	108.9	106.8	2.1
CH3OH	Methyl alcohol	108.9	106.8	2.1
CH3OH	Methyl alcohol	108.9	108.0	0.9
C4H10O	Ethanol, 1,1-dimethyl-	108.0	65.8	42.2
C4H10O	Ethanol, 1,1-dimethyl-	108.0	106.4	1.6
C4H10O	Ethanol, 1,1-dimethyl-	108.0	107.8	0.2
CF3COOH	trifluoroacetic acid	107.0	109.7	-2.7
CF3COOH	trifluoroacetic acid	107.0	109.9	-2.9
HOCH2COOH	Hydroxyacetic acid	105.5	106.0	-0.5
HOCH2COOH	Hydroxyacetic acid	105.5	107.7	-2.2
HOCH2COOH	Hydroxyacetic acid	105.2	105.1	0.1
HOCH2COOH	Hydroxyacetic acid	105.2	106.5	-1.3
C3H6O	2-Propen-1-ol	107.3	106.7	0.6
C3H6O	2-Propen-1-ol	107.3	108.4	-1.1
C2H6O2	1,2-Ethanediol	104.5	107.0	-2.5
C2H6O2	1,2-Ethanediol	104.5	108.4	-3.9
C6H5OH	phenol	109.0	108.1	0.9
C6H5OH	phenol	109.0	109.2	-0.2
C2H2O4	Oxalic Acid	104.4	105.3	-0.9
C2H2O4	Oxalic Acid	104.4	105.3	-0.9
C2H2O4	Oxalic Acid	104.4	107.4	-3.0
C3H8O2	1,3-Propanediol	109.0	105.8	3.2
C3H8O2	1,3-Propanediol	109.0	106.0	3.0
C3H8O2	1,3-Propanediol	97.0	109.1	-12.1
C3H8O2	1,3-Propanediol	97.0	109.2	-12.2
CH2CHOH	ethenol	108.3	108.0	0.3
CH2CHOH	ethenol	108.3	109.0	-0.7
HOCO+	Hydrocarboxyl cation	119.4	120.0	-0.6
HOCO+	Hydrocarboxyl cation	119.4	112.1	7.3

BLYP/6-31G* for aHOC

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

Differences greater than 45 are in the 45 bin. Differences less than -15 are in the -15 bin.

	30
	25
	20
	15
	10
	5
	0
		-15			-10			-5			0			5			10			15			20			25			30			35			40			45
Angle difference calc. - exp. (degrees)

	Species	Name	Difference (degrees)
Most negative difference	C3H8O2	1,3-Propanediol	-12.2
Most positive difference	C4H10O	Ethanol, 1,1-dimethyl-	42.2