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	hartrees
Energy at 0K	-148.704518
Energy at 298.15K	-148.707411
HF Energy	-148.704518
Nuclear repulsion energy	64.463478

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3146	3009	5.62
2	A₁	1789	1711	26.13
3	A₁	1510	1444	4.11
4	A₁	1093	1046	4.29
5	A₂	1001	957	0.00
6	B₁	3264	3122	14.45
7	B₁	1157	1106	4.37
8	B₂	1036	991	32.05
9	B₂	876	838	25.96

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.797
N2	0.000	0.608	-0.535
N3	0.000	-0.608	-0.535
H4	0.930	0.000	1.354
H5	-0.930	0.000	1.354

	C1	N2	N3	H4	H5
C1		1.4646	1.4646	1.0840	1.0840
N2	1.4646		1.2170	2.1920	2.1920
N3	1.4646	1.2170		2.1920	2.1920
H4	1.0840	2.1920	2.1920		1.8595
H5	1.0840	2.1920	2.1920	1.8595

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	65.451	C1	N3	N2	65.451
N2	C1	N3	49.097	N2	C1	H4	117.883
N2	C1	H5	117.883	N3	C1	H4	117.883
N3	C1	H5	117.883	H4	C1	H5	118.121

All results from a given calculation for CH₂N₂ (diazirine)

using model chemistry: wB97X-D/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	-0.191
2	N	-0.050
3	N	-0.050
4	H	0.146
5	H	0.146

	x	y	z	Total
	0.000	0.000	1.718	1.718
CHELPG
AIM
ESP

<r²>	29.395
(<r²>)^1/2	5.422

All results from a given calculation for CH2N2 (diazirine)

using model chemistry: wB97X-D/6-311G**

States and conformations

All results from a given calculation for CH₂N₂ (diazirine)