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	hartrees
Energy at 0K	-148.554738
Energy at 298.15K	-148.557574
HF Energy	-148.554738
Nuclear repulsion energy	63.552712

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3088	3044	5.49
2	A₁	1666	1642	16.40
3	A₁	1472	1451	2.37
4	A₁	1054	1038	1.09
5	A₂	966	952	0.00
6	B₁	3199	3153	16.43
7	B₁	1125	1109	3.64
8	B₂	970	956	35.48
9	B₂	825	814	16.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.809
N2	0.000	0.622	-0.541
N3	0.000	-0.622	-0.541
H4	0.942	0.000	1.363
H5	-0.942	0.000	1.363

	C1	N2	N3	H4	H5
C1		1.4860	1.4860	1.0931	1.0931
N2	1.4860		1.2433	2.2136	2.2136
N3	1.4860	1.2433		2.2136	2.2136
H4	1.0931	2.2136	2.2136		1.8839
H5	1.0931	2.2136	2.2136	1.8839

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	65.271	C1	N3	N2	65.271
N2	C1	N3	49.458	N2	C1	H4	117.442
N2	C1	H5	117.442	N3	C1	H4	117.442
N3	C1	H5	117.442	H4	C1	H5	119.022

All results from a given calculation for CH₂N₂ (diazirine)

using model chemistry: PBEPBE/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	-0.202
2	N	-0.084
3	N	-0.084
4	H	0.184
5	H	0.184

	x	y	z	Total
	0.000	0.000	1.598	1.598
CHELPG
AIM
ESP

<r²>	29.812
(<r²>)^1/2	5.460

All results from a given calculation for CH2N2 (diazirine)

using model chemistry: PBEPBE/6-31G*

States and conformations

All results from a given calculation for CH₂N₂ (diazirine)