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	hartrees
Energy at 0K	-26.491107
Energy at 298.15K	-26.493902
HF Energy	-26.491107
Nuclear repulsion energy	32.841890

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3169	3069	10.27
2	A₁	1563	1513	8.01
3	A₁	1462	1415	10.15
4	A₁	973	942	6.03
5	A₂	953	923	0.00
6	B₁	3306	3202	26.99
7	B₁	1121	1086	1.61
8	B₂	1013	981	80.22
9	B₂	733	710	6.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.844
N2	0.000	0.643	-0.560
N3	0.000	-0.643	-0.560
H4	0.945	0.000	1.388
H5	-0.945	0.000	1.388

	C1	N2	N3	H4	H5
C1		1.5448	1.5448	1.0897	1.0897
N2	1.5448		1.2858	2.2585	2.2585
N3	1.5448	1.2858		2.2585	2.2585
H4	1.0897	2.2585	2.2585		1.8890
H5	1.0897	2.2585	2.2585	1.8890

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	65.406	C1	N3	N2	65.406
N2	C1	N3	49.187	N2	C1	H4	116.971
N2	C1	H5	116.971	N3	C1	H4	116.971
N3	C1	H5	116.971	H4	C1	H5	120.161

All results from a given calculation for CH₂N₂ (diazirine)

using model chemistry: B3LYP/CEP-31G

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	-0.472
2	N	0.019
3	N	0.019
4	H	0.216
5	H	0.216

	x	y	z	Total
	0.000	0.000	2.219	2.219
CHELPG
AIM
ESP

<r²>	26.948
(<r²>)^1/2	5.191

All results from a given calculation for CH2N2 (diazirine)

using model chemistry: B3LYP/CEP-31G

States and conformations

All results from a given calculation for CH₂N₂ (diazirine)