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
C3H7NO	dimethylformamide	117.0	112.2	4.8
C3H7NO	dimethylformamide	117.0	112.2	4.8
C3H7NO	dimethylformamide	110.1	108.2	1.9
C3H7NO	dimethylformamide	110.1	108.2	1.9
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	112.7	-0.0
CHONH2	formamide	112.7	112.7	0.0
CHONH2	formamide	112.7	112.7	-0.0
CH2NOH	formaldoxime	121.8	122.8	-1.0
CH2NOH	formaldoxime	115.6	116.4	-0.9
N(CH3)3	Trimethylamine	111.7	112.9	-1.2
N(CH3)3	Trimethylamine	110.1	109.8	0.3
CH3NO2	Methane, nitro-	107.2	106.6	0.6
CH3NO2	Methane, nitro-	107.2	106.6	0.6
CH3CHNOH	Acetaldoxime	122.0	120.0	2.0
CH3CHNOH	Acetaldoxime	122.0	112.8	9.2
C4H5N	Pyrrole	121.5	121.3	0.2
C4H5N	Pyrrole	121.5	121.3	0.2
CH3NHCH3	Dimethylamine	109.7	109.8	-0.1
CH3NHCH3	Dimethylamine	108.2	109.3	-1.1
CH3NHCH3	Dimethylamine	113.8	114.1	-0.3
C2H5N	Aziridine	118.3	118.9	-0.6
C2H5N	Aziridine	114.3	114.8	-0.6
C3H4N2	1H-Pyrazole	119.3	119.5	-0.2
C3H4N2	1H-Pyrazole	121.4	121.9	-0.5
C3H3NO	Oxazole	127.9	128.4	-0.5
C3H3NO	Oxazole	121.9	121.7	0.2
C4H4N2	Pyridazine	111.7	114.9	-3.2
C4H4N2	1,3-Diazine	117.9	116.4	1.5
C4H4N2	Pyrazine	117.9	117.1	0.8
CH3NC	methyl isocyanide	109.6	109.8	-0.2
CH3NO	nitrosomethane	111.1	111.9	-0.8
CH3NO	nitrosomethane	107.3	106.8	0.5
CH2NH	Methanimine	123.4	125.0	-1.6
CH2NH	Methanimine	123.4	125.0	-1.6
CH2NH	Methanimine	119.7	118.7	1.0
CH2NH	Methanimine	119.7	118.7	1.0
C2H6N2O2	Dimethylnitroamine	101.9	112.0	-10.1

mPW1PW91/6-31+G** for aHCN

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.

	25
	20
	15
	10
	5
	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	C2H6N2O2	Dimethylnitroamine	-10.1
Most positive difference	CH3CHNOH	Acetaldoxime	9.2