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	hartrees
Energy at 0K	-147.942702
Energy at 298.15K	-147.945549
HF Energy	-147.942702
Nuclear repulsion energy	64.321393

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3062	3033	4.21
2	A₁	1719	1703	17.44
3	A₁	1449	1435	4.62
4	A₁	1076	1066	2.05
5	A₂	968	958	0.00
6	B₁	3179	3149	9.80
7	B₁	1121	1111	3.17
8	B₂	974	965	38.80
9	B₂	824	816	27.84

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.800
N2	0.000	0.611	-0.536
N3	0.000	-0.611	-0.536
H4	0.942	0.000	1.352
H5	-0.942	0.000	1.352

	C1	N2	N3	H4	H5
C1		1.4690	1.4690	1.0916	1.0916
N2	1.4690		1.2221	2.1962	2.1962
N3	1.4690	1.2221		2.1962	2.1962
H4	1.0916	2.1962	2.1962		1.8839
H5	1.0916	2.1962	2.1962	1.8839

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	65.420	C1	N3	N2	65.420
N2	C1	N3	49.160	N2	C1	H4	117.356
N2	C1	H5	117.356	N3	C1	H4	117.356
N3	C1	H5	117.356	H4	C1	H5	119.298

All results from a given calculation for CH₂N₂ (diazirine)

using model chemistry: SVWN/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	-0.469
2	N	-0.024
3	N	-0.024
4	H	0.258
5	H	0.258

	x	y	z	Total
	0.000	0.000	1.665	1.665
CHELPG
AIM
ESP

<r²>	29.540
(<r²>)^1/2	5.435

All results from a given calculation for CH2N2 (diazirine)

using model chemistry: SVWN/6-311G*

States and conformations

All results from a given calculation for CH₂N₂ (diazirine)