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	hartrees
Energy at 0K	-148.690231
Energy at 298.15K	-148.693112
HF Energy	-148.690231
Nuclear repulsion energy	64.298585

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3148	3015	7.03
2	A₁	1768	1693	19.68
3	A₁	1482	1419	2.85
4	A₁	1089	1043	2.86
5	A₂	986	945	0.00
6	B₁	3272	3135	10.74
7	B₁	1130	1082	3.77
8	B₂	1016	973	25.13
9	B₂	862	825	19.91

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.801
N2	0.000	0.611	-0.536
N3	0.000	-0.611	-0.536
H4	0.938	0.000	1.351
H5	-0.938	0.000	1.351

	C1	N2	N3	H4	H5
C1		1.4709	1.4709	1.0870	1.0870
N2	1.4709		1.2229	2.1946	2.1946
N3	1.4709	1.2229		2.1946	2.1946
H4	1.0870	2.1946	2.1946		1.8754
H5	1.0870	2.1946	2.1946	1.8754

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	65.436	C1	N3	N2	65.436
N2	C1	N3	49.127	N2	C1	H4	117.389
N2	C1	H5	117.389	N3	C1	H4	117.389
N3	C1	H5	117.389	H4	C1	H5	119.231

All results from a given calculation for CH₂N₂ (diazirine)

using model chemistry: B1B95/aug-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	1.013
2	N	-0.234
3	N	-0.234
4	H	-0.273
5	H	-0.273

	x	y	z	Total
	0.000	0.000	1.706	1.706
CHELPG
AIM
ESP

<r²>	29.589
(<r²>)^1/2	5.440

All results from a given calculation for CH2N2 (diazirine)

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₂N₂ (diazirine)