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	hartrees
Energy at 0K	-146.947793
Energy at 298.15K	-146.950663
HF Energy	-146.947793
Nuclear repulsion energy	63.439215

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3365	3048	0.00
2	A₁	1709	1548	24.25
3	A₁	1582	1432	18.14
4	A₁	943	854	15.43
5	A₂	1050	951	0.00
6	B₁	3503	3172	6.87
7	B₁	1194	1081	3.93
8	B₂	1100	997	83.85
9	B₂	819	741	6.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.841
N2	0.000	0.609	-0.555
N3	0.000	-0.609	-0.555
H4	0.928	0.000	1.362
H5	-0.928	0.000	1.362

	C1	N2	N3	H4	H5
C1		1.5224	1.5224	1.0644	1.0644
N2	1.5224		1.2173	2.2147	2.2147
N3	1.5224	1.2173		2.2147	2.2147
H4	1.0644	2.2147	2.2147		1.8561
H5	1.0644	2.2147	2.2147	1.8561

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	66.434	C1	N3	N2	66.434
N2	C1	N3	47.132	N2	C1	H4	116.666
N2	C1	H5	116.666	N3	C1	H4	116.666
N3	C1	H5	116.666	H4	C1	H5	121.369

All results from a given calculation for CH₂N₂ (diazirine)

using model chemistry: HF/3-21G

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	-0.229
2	N	-0.148
3	N	-0.148
4	H	0.262
5	H	0.262

	x	y	z	Total
	0.000	0.000	2.172	2.172
CHELPG
AIM
ESP

<r²>	30.436
(<r²>)^1/2	5.517

All results from a given calculation for CH2N2 (diazirine)

using model chemistry: HF/3-21G

States and conformations

All results from a given calculation for CH₂N₂ (diazirine)