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	hartrees
Energy at 0K	-148.679482
Energy at 298.15K	-148.682317
HF Energy	-148.679482
Nuclear repulsion energy	63.877349

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3082	3037	7.51
2	A₁	1667	1643	19.06
3	A₁	1475	1454	2.69
4	A₁	997	983	2.49
5	A₂	968	954	0.00
6	B₁	3199	3153	16.51
7	B₁	1130	1113	3.60
8	B₂	970	956	39.06
9	B₂	809	798	15.63

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.812
N2	0.000	0.614	-0.542
N3	0.000	-0.614	-0.542
H4	0.937	0.000	1.358
H5	-0.937	0.000	1.358

	C1	N2	N3	H4	H5
C1		1.4868	1.4868	1.0849	1.0849
N2	1.4868		1.2272	2.2061	2.2061
N3	1.4868	1.2272		2.2061	2.2061
H4	1.0849	2.2061	2.2061		1.8749
H5	1.0849	2.2061	2.2061	1.8749

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	65.627	C1	N3	N2	65.627
N2	C1	N3	48.747	N2	C1	H4	117.289
N2	C1	H5	117.289	N3	C1	H4	117.289
N3	C1	H5	117.289	H4	C1	H5	119.558

All results from a given calculation for CH₂N₂ (diazirine)

using model chemistry: B97D3/TZVP

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	-0.293
2	N	0.005
3	N	0.005
4	H	0.141
5	H	0.141

	x	y	z	Total
	0.000	0.000	1.636	1.636
CHELPG
AIM
ESP

<r²>	29.830
(<r²>)^1/2	5.462

All results from a given calculation for CH2N2 (diazirine)

using model chemistry: B97D3/TZVP

States and conformations

All results from a given calculation for CH₂N₂ (diazirine)