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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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
HCN	Hydrogen cyanide	180.0	180.0	0.0
HCN	Hydrogen cyanide	180.0	180.0	0.0
HCN	Hydrogen cyanide	180.0	180.0	0.0
CHONH2	formamide	112.7	112.4	0.3
CHONH2	formamide	112.7	112.6	0.1
CH2NOH	formaldoxime	121.8	122.2	-0.4
CH2NOH	formaldoxime	115.6	116.8	-1.3
N(CH3)3	Trimethylamine	111.7	112.4	-0.7
N(CH3)3	Trimethylamine	110.1	109.8	0.3
CH3NO2	Methane, nitro-	107.2	106.9	0.3
CH3CHNOH	Acetaldoxime	122.0	120.0	2.0
CH3CHNOH	Acetaldoxime	122.0	113.3	8.7
C4H5N	Pyrrole	121.5	121.2	0.3
CH3NHCH3	Dimethylamine	109.7	109.9	-0.2
CH3NHCH3	Dimethylamine	108.2	109.1	-0.9
CH3NHCH3	Dimethylamine	113.8	113.8	0.0
C3H3NO	Oxazole	127.9	128.5	-0.6
C3H3NO	Oxazole	121.9	121.9	0.0
CH3NC	methyl isocyanide	109.6	109.5	0.1
CH3NO	nitrosomethane	111.1	111.2	-0.1
CH3NO	nitrosomethane	107.3	106.9	0.4
CH2NH	Methanimine	123.4	124.7	-1.3
CH2NH	Methanimine	123.4	124.6	-1.2
CH2NH	Methanimine	119.7	119.1	0.6
CH2NH	Methanimine	119.7	118.9	0.8

M06-2X/cc-pVTZ for aHCN

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

Differences greater than 10 are in the 10 bin. Differences less than -2 are in the -2 bin.

	12
	10
	8
	6
	4
	2
	0
		-2			-1			0			1			2			3			4			5			6			7			8			9			10
Angle difference calc. - exp. (degrees)

	Species	Name	Difference (degrees)
Most negative difference	CH2NOH	formaldoxime	-1.3
Most positive difference	CH3CHNOH	Acetaldoxime	8.7