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	hartrees
Energy at 0K	-148.773450
Energy at 298.15K	-148.776311
HF Energy	-148.773450
Nuclear repulsion energy	64.296319

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3131	3026	6.44
2	A₁	1734	1676	24.50
3	A₁	1499	1449	3.00
4	A₁	1026	992	4.38
5	A₂	987	954	0.00
6	B₁	3246	3138	11.76
7	B₁	1145	1107	3.66
8	B₂	1001	967	33.17
9	B₂	831	803	15.83

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.809
N2	0.000	0.608	-0.540
N3	0.000	-0.608	-0.540
H4	0.932	0.000	1.353
H5	-0.932	0.000	1.353

	C1	N2	N3	H4	H5
C1		1.4792	1.4792	1.0792	1.0792
N2	1.4792		1.2156	2.1957	2.1957
N3	1.4792	1.2156		2.1957	2.1957
H4	1.0792	2.1957	2.1957		1.8638
H5	1.0792	2.1957	2.1957	1.8638

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	65.739	C1	N3	N2	65.739
N2	C1	N3	48.522	N2	C1	H4	117.376
N2	C1	H5	117.376	N3	C1	H4	117.376
N3	C1	H5	117.376	H4	C1	H5	119.421

All results from a given calculation for CH₂N₂ (diazirine)

using model chemistry: B3LYP/cc-pVTZ

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	-0.141
2	N	-0.027
3	N	-0.027
4	H	0.098
5	H	0.098

	x	y	z	Total
	0.000	0.000	1.659	1.659
CHELPG
AIM
ESP

<r²>	29.599
(<r²>)^1/2	5.440

All results from a given calculation for CH2N2 (diazirine)

using model chemistry: B3LYP/cc-pVTZ

States and conformations

All results from a given calculation for CH₂N₂ (diazirine)