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	hartrees
Energy at 0K	-148.690204
Energy at 298.15K	-148.693014
HF Energy	-148.690204
Nuclear repulsion energy	63.333158

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3062	3045	6.09
2	A₁	1626	1617	17.43
3	A₁	1449	1441	2.47
4	A₁	995	989	1.80
5	A₂	953	948	0.00
6	B₁	3181	3163	12.95
7	B₁	1108	1102	4.26
8	B₂	941	936	30.37
9	B₂	787	783	9.53

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.819
N2	0.000	0.621	-0.546
N3	0.000	-0.621	-0.546
H4	0.942	0.000	1.366
H5	-0.942	0.000	1.366

	C1	N2	N3	H4	H5
C1		1.4990	1.4990	1.0894	1.0894
N2	1.4990		1.2410	2.2198	2.2198
N3	1.4990	1.2410		2.2198	2.2198
H4	1.0894	2.2198	2.2198		1.8838
H5	1.0894	2.2198	2.2198	1.8838

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	65.547	C1	N3	N2	65.547
N2	C1	N3	48.907	N2	C1	H4	117.220
N2	C1	H5	117.220	N3	C1	H4	117.220
N3	C1	H5	117.220	H4	C1	H5	119.672

All results from a given calculation for CH₂N₂ (diazirine)

using model chemistry: BLYP/6-31G(2df,p)

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	-0.189
2	N	-0.027
3	N	-0.027
4	H	0.122
5	H	0.122

	x	y	z	Total
	0.000	0.000	1.526	1.526
CHELPG
AIM
ESP

<r²>	29.967
(<r²>)^1/2	5.474

All results from a given calculation for CH2N2 (diazirine)

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₂N₂ (diazirine)