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	hartrees
Energy at 0K	-147.908969
Energy at 298.15K	-147.911821
HF Energy	-147.908969
Nuclear repulsion energy	64.102419

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3090	3032	2.82
2	A₁	1720	1687	15.85
3	A₁	1462	1435	3.24
4	A₁	1095	1075	0.97
5	A₂	969	951	0.00
6	B₁	3202	3142	9.42
7	B₁	1121	1100	3.11
8	B₂	992	973	37.52
9	B₂	836	820	20.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.799
N2	0.000	0.616	-0.536
N3	0.000	-0.616	-0.536
H4	0.941	0.000	1.356
H5	-0.941	0.000	1.356

	C1	N2	N3	H4	H5
C1		1.4704	1.4704	1.0940	1.0940
N2	1.4704		1.2314	2.2016	2.2016
N3	1.4704	1.2314		2.2016	2.2016
H4	1.0940	2.2016	2.2016		1.8828
H5	1.0940	2.2016	2.2016	1.8828

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	65.245	C1	N3	N2	65.245
N2	C1	N3	49.509	N2	C1	H4	117.555
N2	C1	H5	117.555	N3	C1	H4	117.555
N3	C1	H5	117.555	H4	C1	H5	118.752

All results from a given calculation for CH₂N₂ (diazirine)

using model chemistry: LSDA/6-31G*

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	-0.249
2	N	-0.076
3	N	-0.076
4	H	0.201
5	H	0.201

	x	y	z	Total
	0.000	0.000	1.656	1.656
CHELPG
AIM
ESP

<r²>	29.509
(<r²>)^1/2	5.432

All results from a given calculation for CH2N2 (diazirine)

using model chemistry: LSDA/6-31G*

States and conformations

All results from a given calculation for CH₂N₂ (diazirine)