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	hartrees
Energy at 0K	-148.778977
Energy at 298.15K	-148.781836
HF Energy	-148.778977
Nuclear repulsion energy	64.325215

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3134	3017	6.39
2	A₁	1735	1670	24.17
3	A₁	1502	1445	2.97
4	A₁	1028	990	4.31
5	A₂	989	952	0.00
6	B₁	3251	3130	10.77
7	B₁	1147	1105	3.81
8	B₂	1005	968	33.13
9	B₂	830	799	15.94

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.799
N2	0.000	0.609	-0.536
N3	0.000	-0.609	-0.536
H4	0.927	0.000	1.356
H5	-0.927	0.000	1.356

	C1	N2	N3	H4	H5
C1		1.4673	1.4673	1.0816	1.0816
N2	1.4673		1.2181	2.1934	2.1934
N3	1.4673	1.2181		2.1934	2.1934
H4	1.0816	2.1934	2.1934		1.8538
H5	1.0816	2.1934	2.1934	1.8538

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	65.475	C1	N3	N2	65.475
N2	C1	N3	49.051	N2	C1	H4	117.960
N2	C1	H5	117.960	N3	C1	H4	117.960
N3	C1	H5	117.960	H4	C1	H5	117.958

All results from a given calculation for CH₂N₂ (diazirine)

using model chemistry: B3LYP/Def2TZVPP

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	-0.060
2	N	-0.060
3	N	-0.060
4	H	0.090
5	H	0.090

	x	y	z	Total
	0.000	0.000	1.690	1.690
CHELPG
AIM
ESP

<r²>	29.649
(<r²>)^1/2	5.445

All results from a given calculation for CH2N2 (diazirine)

using model chemistry: B3LYP/Def2TZVPP

States and conformations

All results from a given calculation for CH₂N₂ (diazirine)