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	hartrees
Energy at 0K	-148.740081
Energy at 298.15K	-148.742953
HF Energy	-148.740081
Nuclear repulsion energy	63.968407

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3151	3033	6.57
2	A₁	1721	1657	22.29
3	A₁	1516	1459	2.08
4	A₁	1063	1023	2.41
5	A₂	994	957	0.00
6	B₁	3269	3147	14.18
7	B₁	1150	1107	3.99
8	B₂	1013	975	37.21
9	B₂	852	821	18.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.799
N2	0.000	0.615	-0.536
N3	0.000	-0.615	-0.536
H4	0.930	0.000	1.358
H5	-0.930	0.000	1.358

	C1	N2	N3	H4	H5
C1		1.4703	1.4703	1.0853	1.0853
N2	1.4703		1.2310	2.1981	2.1981
N3	1.4703	1.2310		2.1981	2.1981
H4	1.0853	2.1981	2.1981		1.8609
H5	1.0853	2.1981	2.1981	1.8609

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	65.253	C1	N3	N2	65.253
N2	C1	N3	49.494	N2	C1	H4	117.870
N2	C1	H5	117.870	N3	C1	H4	117.870
N3	C1	H5	117.870	H4	C1	H5	118.040

All results from a given calculation for CH₂N₂ (diazirine)

using model chemistry: TPSSh/6-31+G**

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	-0.301
2	N	-0.019
3	N	-0.019
4	H	0.169
5	H	0.169

	x	y	z	Total
	0.000	0.000	1.805	1.805
CHELPG
AIM
ESP

<r²>	29.796
(<r²>)^1/2	5.459

All results from a given calculation for CH2N2 (diazirine)

using model chemistry: TPSSh/6-31+G**

States and conformations

All results from a given calculation for CH₂N₂ (diazirine)