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	hartrees
Energy at 0K	-148.666606
Energy at 298.15K	-148.669489
HF Energy	-148.666606
Nuclear repulsion energy	64.227423

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3152	3021	5.47
2	A₁	1764	1690	22.64
3	A₁	1512	1449	2.24
4	A₁	1092	1047	1.76
5	A₂	1000	958	0.00
6	B₁	3268	3132	15.30
7	B₁	1154	1106	3.93
8	B₂	1028	985	33.77
9	B₂	869	832	18.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.801
N2	0.000	0.613	-0.537
N3	0.000	-0.613	-0.537
H4	0.934	0.000	1.354
H5	-0.934	0.000	1.354

	C1	N2	N3	H4	H5
C1		1.4721	1.4721	1.0847	1.0847
N2	1.4721		1.2263	2.1958	2.1958
N3	1.4721	1.2263		2.1958	2.1958
H4	1.0847	2.1958	2.1958		1.8670
H5	1.0847	2.1958	2.1958	1.8670

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	65.386	C1	N3	N2	65.386
N2	C1	N3	49.229	N2	C1	H4	117.576
N2	C1	H5	117.576	N3	C1	H4	117.576
N3	C1	H5	117.576	H4	C1	H5	118.779

All results from a given calculation for CH₂N₂ (diazirine)

using model chemistry: B3PW91/6-31G**

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	-0.117
2	N	-0.099
3	N	-0.099
4	H	0.158
5	H	0.158

	x	y	z	Total
	0.000	0.000	1.700	1.700
CHELPG
AIM
ESP

<r²>	29.417
(<r²>)^1/2	5.424

All results from a given calculation for CH2N2 (diazirine)

using model chemistry: B3PW91/6-31G**

States and conformations

All results from a given calculation for CH₂N₂ (diazirine)