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	hartrees
Energy at 0K	-148.723396
Energy at 298.15K	-148.726265
HF Energy	-148.723396
Nuclear repulsion energy	64.029987

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3144	3021	5.25
2	A₁	1743	1675	23.62
3	A₁	1513	1454	2.30
4	A₁	1062	1021	1.96
5	A₂	993	954	0.00
6	B₁	3260	3132	16.16
7	B₁	1153	1107	4.35
8	B₂	1014	975	34.02
9	B₂	847	813	14.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.807
N2	0.000	0.614	-0.540
N3	0.000	-0.614	-0.540
H4	0.934	0.000	1.358
H5	-0.934	0.000	1.358

	C1	N2	N3	H4	H5
C1		1.4796	1.4796	1.0842	1.0842
N2	1.4796		1.2279	2.2020	2.2020
N3	1.4796	1.2279		2.2020	2.2020
H4	1.0842	2.2020	2.2020		1.8672
H5	1.0842	2.2020	2.2020	1.8672

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	65.484	C1	N3	N2	65.484
N2	C1	N3	49.032	N2	C1	H4	117.553
N2	C1	H5	117.553	N3	C1	H4	117.553
N3	C1	H5	117.553	H4	C1	H5	118.885

All results from a given calculation for CH₂N₂ (diazirine)

using model chemistry: B3LYP/6-31G**

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	-0.067
2	N	-0.101
3	N	-0.101
4	H	0.134
5	H	0.134

	x	y	z	Total
	0.000	0.000	1.679	1.679
CHELPG
AIM
ESP

<r²>	29.581
(<r²>)^1/2	5.439

All results from a given calculation for CH2N2 (diazirine)

using model chemistry: B3LYP/6-31G**

States and conformations

All results from a given calculation for CH₂N₂ (diazirine)