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	hartrees
Energy at 0K	-148.693072
Energy at 298.15K	-148.695957
HF Energy	-148.693072
Nuclear repulsion energy	64.331333

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3153	3021	3.98
2	A₁	1789	1714	24.05
3	A₁	1481	1419	2.93
4	A₁	1101	1055	2.55
5	A₂	992	951	0.00
6	B₁	3276	3139	11.93
7	B₁	1138	1091	4.17
8	B₂	1021	979	25.25
9	B₂	870	833	24.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.800
N2	0.000	0.611	-0.536
N3	0.000	-0.611	-0.536
H4	0.939	0.000	1.354
H5	-0.939	0.000	1.354

	C1	N2	N3	H4	H5
C1		1.4695	1.4695	1.0903	1.0903
N2	1.4695		1.2212	2.1976	2.1976
N3	1.4695	1.2212		2.1976	2.1976
H4	1.0903	2.1976	2.1976		1.8778
H5	1.0903	2.1976	2.1976	1.8778

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	65.448	C1	N3	N2	65.448
N2	C1	N3	49.104	N2	C1	H4	117.539
N2	C1	H5	117.539	N3	C1	H4	117.539
N3	C1	H5	117.539	H4	C1	H5	118.898

All results from a given calculation for CH₂N₂ (diazirine)

using model chemistry: mPW1PW91/cc-pVDZ

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	-0.014
2	N	-0.061
3	N	-0.061
4	H	0.068
5	H	0.068

	x	y	z	Total
	0.000	0.000	1.576	1.576
CHELPG
AIM
ESP

<r²>	29.352
(<r²>)^1/2	5.418

All results from a given calculation for CH2N2 (diazirine)

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

All results from a given calculation for CH₂N₂ (diazirine)