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	hartrees
Energy at 0K	-148.631202
Energy at 298.15K	-148.634043
HF Energy	-148.631202
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3096	3036	8.49
2	A₁	1676	1644	18.87
3	A₁	1489	1460	2.02
4	A₁	1035	1015	0.84
5	A₂	974	955	0.00
6	B₁	3208	3145	22.66
7	B₁	1138	1116	4.18
8	B₂	974	955	33.73
9	B₂	833	817	15.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.808
N2	0.000	0.619	-0.541
N3	0.000	-0.619	-0.541
H4	0.939	0.000	1.360
H5	-0.939	0.000	1.360

	C1	N2	N3	H4	H5
C1		1.4842	1.4842	1.0892	1.0892
N2	1.4842		1.2386	2.2087	2.2087
N3	1.4842	1.2386		2.2087	2.2087
H4	1.0892	2.2087	2.2087		1.8778
H5	1.0892	2.2087	2.2087	1.8778

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	65.338	C1	N3	N2	65.338
N2	C1	N3	49.323	N2	C1	H4	117.427
N2	C1	H5	117.427	N3	C1	H4	117.427
N3	C1	H5	117.427	H4	C1	H5	119.092

All results from a given calculation for CH₂N₂ (diazirine)

using model chemistry: B97D3/6-31G*

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	-0.175
2	N	-0.091
3	N	-0.091
4	H	0.178
5	H	0.178

	x	y	z	Total
	0.000	0.000	1.629	1.629
CHELPG
AIM
ESP

<r²>	29.694
(<r²>)^1/2	5.449

All results from a given calculation for CH2N2 (diazirine)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for CH₂N₂ (diazirine)