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
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IX	Feedback
X	Older CCCBDB versions
XII	Geometries
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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
CH2CHF	Ethene, fluoro-	110.0	112.5	-2.5
CH2F2	Methane, difluoro-	108.9	108.7	0.1
CH3CHF2	Ethane, 1,1-difluoro-	108.5	107.7	0.8
CHF3	Methane, trifluoro-	110.3	110.3	0.0
C2H5F	fluoroethane	106.1	107.7	-1.6
C2HF3	Trifluoroethylene	116.0	116.6	-0.6
CH2FI	fluoroiodomethane	109.7	109.8	-0.1
CH2FCH2CH3	1-Fluoropropane	107.2	107.7	-0.5
CH3F	Methyl fluoride	108.7	109.2	-0.4
CHFClBr	fluorochlorobromomethane	108.8	109.5	-0.7
C2H4F2	1,2-difluoroethane	108.2	109.0	-0.8
C2H4F2	1,2-difluoroethane	108.2	108.5	-0.3
C2H4F2	1,2-difluoroethane	108.2	110.5	-2.3
C2H4F2	1,2-difluoroethane	108.2	109.6	-1.4
C2H4F2	1,2-difluoroethane	109.6	109.0	0.6
C2H4F2	1,2-difluoroethane	109.6	108.5	1.1
C2H4F2	1,2-difluoroethane	107.8	109.0	-1.2
C2H4F2	1,2-difluoroethane	107.8	108.5	-0.7
CH2CHCH2F	Allyl Fluoride	107.4	108.0	-0.6
CH2CHCH2F	Allyl Fluoride	107.4	107.3	0.1
CH2CHCH2F	Allyl Fluoride	107.4	110.4	-3.0
CH2CHCH2F	Allyl Fluoride	107.4	110.9	-3.6
CH2CHCH2F	Allyl Fluoride	107.1	108.0	-0.9
CH2CHCH2F	Allyl Fluoride	107.1	108.4	-1.3
CH2CHCH2F	Allyl Fluoride	114.7	108.0	6.7
CH2CHCH2F	Allyl Fluoride	114.7	107.3	7.4
HFCO	formyl fluoride	109.9	109.2	0.7

CCSD(T)/6-311G** for aHCF

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

Differences greater than 8 are in the 8 bin. Differences less than -4 are in the -4 bin.

	10
	8
	6
	4
	2
	0
		-4			-3			-2			-1			0			1			2			3			4			5			6			7			8
Angle difference calc. - exp. (degrees)

	Species	Name	Difference (degrees)
Most negative difference	CH2CHCH2F	Allyl Fluoride	-3.6
Most positive difference	CH2CHCH2F	Allyl Fluoride	7.4