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	hartrees
Energy at 0K	-25.917968
Energy at 298.15K	-25.920928
HF Energy	-25.917968
Nuclear repulsion energy	34.482799

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3326	2987	30.13
2	A₁	1992	1789	53.39
3	A₁	1634	1468	0.95
4	A₁	1188	1067	3.22
5	A₂	1083	973	0.00
6	B₁	3435	3084	48.93
7	B₁	1241	1115	7.31
8	B₂	1157	1039	26.64
9	B₂	975	876	31.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.793
N2	0.000	0.606	-0.533
N3	0.000	-0.606	-0.533
H4	0.927	0.000	1.350
H5	-0.927	0.000	1.350

	C1	N2	N3	H4	H5
C1		1.4581	1.4581	1.0814	1.0814
N2	1.4581		1.2114	2.1844	2.1844
N3	1.4581	1.2114		2.1844	2.1844
H4	1.0814	2.1844	2.1844		1.8544
H5	1.0814	2.1844	2.1844	1.8544

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	65.456	C1	N3	N2	65.456
N2	C1	N3	49.088	N2	C1	H4	117.912
N2	C1	H5	117.912	N3	C1	H4	117.912
N3	C1	H5	117.912	H4	C1	H5	118.056

All results from a given calculation for CH₂N₂ (diazirine)

using model chemistry: HF/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	-0.372
2	N	0.014
3	N	0.014
4	H	0.172
5	H	0.172

	x	y	z	Total
	0.000	0.000	2.024	2.024
CHELPG
AIM
ESP

<r²>	25.400
(<r²>)^1/2	5.040

All results from a given calculation for CH2N2 (diazirine)

using model chemistry: HF/CEP-31G*

States and conformations

All results from a given calculation for CH₂N₂ (diazirine)