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	hartrees
Energy at 0K	-147.739498
Energy at 298.15K	-147.742413
HF Energy	-147.739498
Nuclear repulsion energy	63.737473

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3371	3034	8.23
2	A₁	1836	1652	46.42
3	A₁	1632	1468	8.84
4	A₁	1070	963	12.17
5	A₂	1064	958	0.00
6	B₁	3508	3157	20.51
7	B₁	1233	1110	3.55
8	B₂	1157	1041	66.28
9	B₂	860	774	18.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.823
N2	0.000	0.612	-0.547
N3	0.000	-0.612	-0.547
H4	0.920	0.000	1.364
H5	-0.920	0.000	1.364

	C1	N2	N3	H4	H5
C1		1.5008	1.5008	1.0677	1.0677
N2	1.5008		1.2246	2.2081	2.2081
N3	1.5008	1.2246		2.2081	2.2081
H4	1.0677	2.2081	2.2081		1.8405
H5	1.0677	2.2081	2.2081	1.8405

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	65.920	C1	N3	N2	65.920
N2	C1	N3	48.159	N2	C1	H4	117.577
N2	C1	H5	117.577	N3	C1	H4	117.577
N3	C1	H5	117.577	H4	C1	H5	119.063

All results from a given calculation for CH₂N₂ (diazirine)

using model chemistry: HF/LANL2DZ

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	-0.322
2	N	-0.058
3	N	-0.058
4	H	0.219
5	H	0.219

	x	y	z	Total
	0.000	0.000	2.319	2.319
CHELPG
AIM
ESP

<r²>	30.327
(<r²>)^1/2	5.507

All results from a given calculation for CH2N2 (diazirine)

using model chemistry: HF/LANL2DZ

States and conformations

All results from a given calculation for CH₂N₂ (diazirine)