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	hartrees
Energy at 0K	-148.682993
Energy at 298.15K	-148.685828
HF Energy	-148.682993
Nuclear repulsion energy	63.918301

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3079	3036	8.63
2	A₁	1668	1644	19.33
3	A₁	1465	1444	2.27
4	A₁	998	984	2.45
5	A₂	964	951	0.00
6	B₁	3196	3151	16.18
7	B₁	1121	1106	3.45
8	B₂	960	946	30.73
9	B₂	817	806	15.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.812
N2	0.000	0.613	-0.542
N3	0.000	-0.613	-0.542
H4	0.937	0.000	1.357
H5	-0.937	0.000	1.357

	C1	N2	N3	H4	H5
C1		1.4861	1.4861	1.0838	1.0838
N2	1.4861		1.2264	2.2043	2.2043
N3	1.4861	1.2264		2.2043	2.2043
H4	1.0838	2.2043	2.2043		1.8736
H5	1.0838	2.2043	2.2043	1.8736

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	65.630	C1	N3	N2	65.630
N2	C1	N3	48.739	N2	C1	H4	117.266
N2	C1	H5	117.266	N3	C1	H4	117.266
N3	C1	H5	117.266	H4	C1	H5	119.611

All results from a given calculation for CH₂N₂ (diazirine)

using model chemistry: B97D3/cc-pVTZ

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	-0.128
2	N	-0.021
3	N	-0.021
4	H	0.085
5	H	0.085

	x	y	z	Total
	0.000	0.000	1.580	1.580
CHELPG
AIM
ESP

<r²>	29.713
(<r²>)^1/2	5.451

All results from a given calculation for CH2N2 (diazirine)

using model chemistry: B97D3/cc-pVTZ

States and conformations

All results from a given calculation for CH₂N₂ (diazirine)