CCCBDB listing of experimental data page 2

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Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rNN	1.228	0.003	2	3			1962Pie/Dob:2651-2652
rCN	1.482	0.003	1	2			1962Pie/Dob:2651-2652
rCH	1.090	0.020	1	4			1962Pie/Dob:2651-2652
aHCH	117	2	4	1	5		1962Pie/Dob:2651-2652

Atom	x (Å)	y (Å)	z (Å)
C1	0.0000	0.0000	0.8066
N2	0.0000	0.6140	-0.5423
N3	0.0000	-0.6140	-0.5423
H4	0.9294	0.0000	1.3761
H5	-0.9294	0.0000	1.3761

	C1	N2	N3	H4	H5
C1		1.4821	1.4821	1.0900	1.0900
N2	1.4821		1.2281	2.2184	2.2184
N3	1.4821	1.2281		2.2184	2.2184
H4	1.0900	2.2184	2.2184		1.8588
H5	1.0900	2.2184	2.2184	1.8588

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	65.524	C1	N3	N2	65.524
N2	C1	N3	48.951	N2	C1	H4	118.395
N2	C1	H5	118.395	N3	C1	H4	118.395
N3	C1	H5	118.395	H4	C1	H5	117.000

Bond Type	Count
H-C	2
C-N	2
N=N	1

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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State	Config	State description	Conf description	Exp. min.	Dipole (Debye)				Reference	comment	Point Group	Components
State	Config	State description	Conf description	Exp. min.	x	y	z	total	Reference	comment	Point Group	dipole	quadrupole
1	1	¹A₁	C_2v	True				1.590	1962Pie/Dob:2651-2652	MW μ₀ ±0.06 D (N Quadrupole interference)	C_2v	1	2

squib	reference	DOI
1962Pie/Dob:2651-2652	L Pierce, V Dobyns "Molecular Structure, Dipole Moment, and Quadrupole Coupling Constants of Diazirine" J. Am. Chem. Soc. 84, 2651-2 (1962).	10.1021/ja00872a043
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

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Experimental data for CH2N2 (diazirine)

Experimental data for CH₂N₂ (diazirine)