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	hartrees
Energy at 0K	-148.703850
Energy at 298.15K	-148.706737
HF Energy	-148.703850
Nuclear repulsion energy	64.539679

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3145	3019	6.16
2	A₁	1777	1707	23.88
3	A₁	1501	1441	3.10
4	A₁	1085	1042	2.98
5	A₂	997	957	0.00
6	B₁	3263	3133	15.31
7	B₁	1148	1103	4.17
8	B₂	1022	981	30.85
9	B₂	873	838	25.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.800
N2	0.000	0.608	-0.536
N3	0.000	-0.608	-0.536
H4	0.932	0.000	1.347
H5	-0.932	0.000	1.347

	C1	N2	N3	H4	H5
C1		1.4678	1.4678	1.0806	1.0806
N2	1.4678		1.2162	2.1871	2.1871
N3	1.4678	1.2162		2.1871	2.1871
H4	1.0806	2.1871	2.1871		1.8637
H5	1.0806	2.1871	2.1871	1.8637

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	65.525	C1	N3	N2	65.525
N2	C1	N3	48.950	N2	C1	H4	117.437
N2	C1	H5	117.437	N3	C1	H4	117.437
N3	C1	H5	117.437	H4	C1	H5	119.169

All results from a given calculation for CH₂N₂ (diazirine)

using model chemistry: B1B95/6-311G**

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	-0.199
2	N	-0.047
3	N	-0.047
4	H	0.146
5	H	0.146

	x	y	z	Total
	0.000	0.000	1.651	1.651
CHELPG
AIM
ESP

<r²>	29.315
(<r²>)^1/2	5.414

All results from a given calculation for CH2N2 (diazirine)

using model chemistry: B1B95/6-311G**

States and conformations

All results from a given calculation for CH₂N₂ (diazirine)