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	hartrees
Energy at 0K	-148.561438
Energy at 298.15K	-148.564274
HF Energy	-148.561438
Nuclear repulsion energy	63.634684

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3072	3040	5.36
2	A₁	1658	1641	15.94
3	A₁	1446	1431	2.33
4	A₁	1042	1031	1.52
5	A₂	961	951	0.00
6	B₁	3190	3158	11.09
7	B₁	1108	1097	3.76
8	B₂	959	950	27.74
9	B₂	823	814	14.91

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.810
N2	0.000	0.619	-0.541
N3	0.000	-0.619	-0.541
H4	0.942	0.000	1.361
H5	-0.942	0.000	1.361

	C1	N2	N3	H4	H5
C1		1.4864	1.4864	1.0912	1.0912
N2	1.4864		1.2390	2.2110	2.2110
N3	1.4864	1.2390		2.2110	2.2110
H4	1.0912	2.2110	2.2110		1.8841
H5	1.0912	2.2110	2.2110	1.8841

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	65.370	C1	N3	N2	65.370
N2	C1	N3	49.260	N2	C1	H4	117.309
N2	C1	H5	117.309	N3	C1	H4	117.309
N3	C1	H5	117.309	H4	C1	H5	119.376

All results from a given calculation for CH₂N₂ (diazirine)

using model chemistry: PBEPBE/6-31G(2df,p)

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	-0.222
2	N	-0.033
3	N	-0.033
4	H	0.144
5	H	0.144

	x	y	z	Total
	0.000	0.000	1.524	1.524
CHELPG
AIM
ESP

<r²>	29.728
(<r²>)^1/2	5.452

All results from a given calculation for CH2N2 (diazirine)

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₂N₂ (diazirine)