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	hartrees
Energy at 0K	-148.720649
Energy at 298.15K	-148.723451
HF Energy	-148.720649
Nuclear repulsion energy	63.387859

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3054	3047	8.66
2	A₁	1630	1626	19.20
3	A₁	1460	1456	3.67
4	A₁	982	980	2.80
5	A₂	953	951	0.00
6	B₁	3172	3164	20.82
7	B₁	1122	1119	4.06
8	B₂	928	926	42.52
9	B₂	776	774	14.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.820
N2	0.000	0.619	-0.546
N3	0.000	-0.619	-0.546
H4	0.942	0.000	1.365
H5	-0.942	0.000	1.365

	C1	N2	N3	H4	H5
C1		1.4999	1.4999	1.0883	1.0883
N2	1.4999		1.2371	2.2190	2.2190
N3	1.4999	1.2371		2.2190	2.2190
H4	1.0883	2.2190	2.2190		1.8839
H5	1.0883	2.2190	2.2190	1.8839

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	65.644	C1	N3	N2	65.644
N2	C1	N3	48.712	N2	C1	H4	117.152
N2	C1	H5	117.152	N3	C1	H4	117.152
N3	C1	H5	117.152	H4	C1	H5	119.876

All results from a given calculation for CH₂N₂ (diazirine)

using model chemistry: BLYP/6-311G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.374
2	N	-0.031
3	N	-0.031
4	H	0.218
5	H	0.218

	x	y	z	Total
	0.000	0.000	1.601	1.601
CHELPG
AIM
ESP

<r²>	30.129
(<r²>)^1/2	5.489

All results from a given calculation for CH2N2 (diazirine)

using model chemistry: BLYP/6-311G*

States and conformations

All results from a given calculation for CH₂N₂ (diazirine)