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	hartrees
Energy at 0K	-148.681923
Energy at 298.15K	-148.684762
HF Energy	-148.681923
Nuclear repulsion energy	63.966720

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3074	3034	8.50
2	A₁	1668	1646	18.53
3	A₁	1468	1449	2.45
4	A₁	1005	992	2.58
5	A₂	968	956	0.00
6	B₁	3191	3150	13.94
7	B₁	1125	1110	3.41
8	B₂	969	956	31.20
9	B₂	819	808	14.42

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.810
N2	0.000	0.613	-0.541
N3	0.000	-0.613	-0.541
H4	0.936	0.000	1.356
H5	-0.936	0.000	1.356

	C1	N2	N3	H4	H5
C1		1.4836	1.4836	1.0840	1.0840
N2	1.4836		1.2267	2.2025	2.2025
N3	1.4836	1.2267		2.2025	2.2025
H4	1.0840	2.2025	2.2025		1.8730
H5	1.0840	2.2025	2.2025	1.8730

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	65.581	C1	N3	N2	65.581
N2	C1	N3	48.838	N2	C1	H4	117.292
N2	C1	H5	117.292	N3	C1	H4	117.292
N3	C1	H5	117.292	H4	C1	H5	119.528

All results from a given calculation for CH₂N₂ (diazirine)

using model chemistry: B97D3/6-311+G(3df,2p)

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	0.251
2	N	-0.258
3	N	-0.258
4	H	0.132
5	H	0.132

	x	y	z	Total
	0.000	0.000	1.664	1.664
CHELPG
AIM
ESP

<r²>	29.805
(<r²>)^1/2	5.459

All results from a given calculation for CH2N2 (diazirine)

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₂N₂ (diazirine)