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	hartrees
Energy at 0K	-147.782160
Energy at 298.15K	-147.784972
HF Energy	-147.782160
Nuclear repulsion energy	62.259313

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3201	3032	0.18
2	A₁	1563	1480	1.48
3	A₁	1442	1366	12.67
4	A₁	953	903	5.75
5	A₂	975	924	0.00
6	B₁	3331	3155	3.34
7	B₁	1115	1057	2.52
8	B₂	1016	962	76.33
9	B₂	776	735	3.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.844
N2	0.000	0.632	-0.558
N3	0.000	-0.632	-0.558
H4	0.937	0.000	1.372
H5	-0.937	0.000	1.372

	C1	N2	N3	H4	H5
C1		1.5368	1.5368	1.0763	1.0763
N2	1.5368		1.2631	2.2366	2.2366
N3	1.5368	1.2631		2.2366	2.2366
H4	1.0763	2.2366	2.2366		1.8749
H5	1.0763	2.2366	2.2366	1.8749

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	65.736	C1	N3	N2	65.736
N2	C1	N3	48.529	N2	C1	H4	116.611
N2	C1	H5	116.611	N3	C1	H4	116.611
N3	C1	H5	116.611	H4	C1	H5	121.144

All results from a given calculation for CH₂N₂ (diazirine)

using model chemistry: M06-2X/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	-0.234
2	N	-0.133
3	N	-0.133
4	H	0.250
5	H	0.250

	x	y	z	Total
	0.000	0.000	2.010	2.010
CHELPG
AIM
ESP

<r²>	30.881
(<r²>)^1/2	5.557

All results from a given calculation for CH2N2 (diazirine)

using model chemistry: M06-2X/3-21G*

States and conformations

All results from a given calculation for CH₂N₂ (diazirine)