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	hartrees
Energy at 0K	-148.661549
Energy at 298.15K	-148.664455
HF Energy	-148.661549
Nuclear repulsion energy	64.510480

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3175	3007	3.45
2	A₁	1827	1730	25.43
3	A₁	1532	1450	1.77
4	A₁	1128	1069	1.29
5	A₂	1013	960	0.00
6	B₁	3287	3113	13.05
7	B₁	1166	1104	4.76
8	B₂	1061	1005	26.48
9	B₂	917	868	25.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.798
N2	0.000	0.609	-0.535
N3	0.000	-0.609	-0.535
H4	0.932	0.000	1.350
H5	-0.932	0.000	1.350

	C1	N2	N3	H4	H5
C1		1.4660	1.4660	1.0833	1.0833
N2	1.4660		1.2187	2.1894	2.1894
N3	1.4660	1.2187		2.1894	2.1894
H4	1.0833	2.1894	2.1894		1.8647
H5	1.0833	2.1894	2.1894	1.8647

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	65.440	C1	N3	N2	65.440
N2	C1	N3	49.120	N2	C1	H4	117.587
N2	C1	H5	117.587	N3	C1	H4	117.587
N3	C1	H5	117.587	H4	C1	H5	118.783

All results from a given calculation for CH₂N₂ (diazirine)

using model chemistry: M06-2X/6-31G*

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	-0.193
2	N	-0.095
3	N	-0.095
4	H	0.192
5	H	0.192

	x	y	z	Total
	0.000	0.000	1.705	1.705
CHELPG
AIM
ESP

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for CH2N2 (diazirine)

using model chemistry: M06-2X/6-31G*

States and conformations

All results from a given calculation for CH₂N₂ (diazirine)