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	hartrees
Energy at 0K	-147.802512
Energy at 298.15K	-147.805309
HF Energy	-147.802512
Nuclear repulsion energy	62.308369

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3218	3050	0.04
2	A₁	1550	1469	0.34
3	A₁	1416	1342	14.82
4	A₁	947	897	7.02
5	A₂	973	922	0.00
6	B₁	3352	3177	5.00
7	B₁	1113	1055	2.16
8	B₂	1008	955	82.76
9	B₂	748	709	3.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.819
N2	0.000	0.624	-0.548
N3	0.000	-0.624	-0.548
H4	0.925	0.000	1.376
H5	-0.925	0.000	1.376

	C1	N2	N3	H4	H5
C1		1.5028	1.5028	1.0798	1.0798
N2	1.5028		1.2481	2.2239	2.2239
N3	1.5028	1.2481		2.2239	2.2239
H4	1.0798	2.2239	2.2239		1.8507
H5	1.0798	2.2239	2.2239	1.8507

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	65.465	C1	N3	N2	65.465
N2	C1	N3	49.069	N2	C1	H4	117.957
N2	C1	H5	117.957	N3	C1	H4	117.957
N3	C1	H5	117.957	H4	C1	H5	117.959

All results from a given calculation for CH₂N₂ (diazirine)

using model chemistry: wB97X-D/3-21G*

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	-0.263
2	N	-0.131
3	N	-0.131
4	H	0.263
5	H	0.263

	x	y	z	Total
	0.000	0.000	2.001	2.001
CHELPG
AIM
ESP

<r²>	30.739
(<r²>)^1/2	5.544

All results from a given calculation for CH2N2 (diazirine)

using model chemistry: wB97X-D/3-21G*

States and conformations

All results from a given calculation for CH₂N₂ (diazirine)