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	hartrees
Energy at 0K	-148.610942
Energy at 298.15K	-148.613769
HF Energy	-148.610942
Nuclear repulsion energy	63.792778

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3068	3031	6.17
2	A₁	1656	1636	16.65
3	A₁	1448	1430	2.67
4	A₁	1019	1006	2.78
5	A₂	958	946	0.00
6	B₁	3185	3146	10.57
7	B₁	1109	1096	3.22
8	B₂	960	948	32.26
9	B₂	807	798	15.87

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.801
N2	0.000	0.615	-0.538
N3	0.000	-0.615	-0.538
H4	0.934	0.000	1.362
H5	-0.934	0.000	1.362

	C1	N2	N3	H4	H5
C1		1.4736	1.4736	1.0897	1.0897
N2	1.4736		1.2295	2.2050	2.2050
N3	1.4736	1.2295		2.2050	2.2050
H4	1.0897	2.2050	2.2050		1.8683
H5	1.0897	2.2050	2.2050	1.8683

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	65.344	C1	N3	N2	65.344
N2	C1	N3	49.313	N2	C1	H4	117.903
N2	C1	H5	117.903	N3	C1	H4	117.903
N3	C1	H5	117.903	H4	C1	H5	118.016

All results from a given calculation for CH₂N₂ (diazirine)

using model chemistry: PBEPBE/Def2TZVPP

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	-0.092
2	N	-0.035
3	N	-0.035
4	H	0.081
5	H	0.081

	x	y	z	Total
	0.000	0.000	1.601	1.601
CHELPG
AIM
ESP

<r²>	29.907
(<r²>)^1/2	5.469

All results from a given calculation for CH2N2 (diazirine)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for CH₂N₂ (diazirine)