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	hartrees
Energy at 0K	-148.700722
Energy at 298.15K	-148.703607
HF Energy	-148.700722
Nuclear repulsion energy	64.554370

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3147	3016	8.92
2	A₁	1776	1703	23.48
3	A₁	1511	1448	2.82
4	A₁	1090	1045	2.57
5	A₂	1002	960	0.00
6	B₁	3265	3130	19.69
7	B₁	1162	1114	4.34
8	B₂	1017	975	29.19
9	B₂	874	838	28.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.799
N2	0.000	0.608	-0.535
N3	0.000	-0.608	-0.535
H4	0.932	0.000	1.347
H5	-0.932	0.000	1.347

	C1	N2	N3	H4	H5
C1		1.4664	1.4664	1.0812	1.0812
N2	1.4664		1.2170	2.1864	2.1864
N3	1.4664	1.2170		2.1864	2.1864
H4	1.0812	2.1864	2.1864		1.8646
H5	1.0812	2.1864	2.1864	1.8646

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	65.484	C1	N3	N2	65.484
N2	C1	N3	49.032	N2	C1	H4	117.434
N2	C1	H5	117.434	N3	C1	H4	117.434
N3	C1	H5	117.434	H4	C1	H5	119.153

All results from a given calculation for CH₂N₂ (diazirine)

using model chemistry: B1B95/6-311G*

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	-0.397
2	N	-0.038
3	N	-0.038
4	H	0.236
5	H	0.236

	x	y	z	Total
	0.000	0.000	1.658	1.658
CHELPG
AIM
ESP

<r²>	29.311
(<r²>)^1/2	5.414

All results from a given calculation for CH2N2 (diazirine)

using model chemistry: B1B95/6-311G*

States and conformations

All results from a given calculation for CH₂N₂ (diazirine)