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	hartrees
Energy at 0K	-147.796491
Energy at 298.15K	-147.799275
HF Energy	-147.796491
Nuclear repulsion energy	62.168041

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3214	3074	0.00
2	A₁	1535	1469	0.25
3	A₁	1389	1329	12.84
4	A₁	923	883	5.41
5	A₂	964	923	0.00
6	B₁	3351	3206	6.31
7	B₁	1100	1052	2.11
8	B₂	986	943	81.30
9	B₂	743	711	2.55

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.845
N2	0.000	0.633	-0.558
N3	0.000	-0.633	-0.558
H4	0.939	0.000	1.371
H5	-0.939	0.000	1.371

	C1	N2	N3	H4	H5
C1		1.5389	1.5389	1.0764	1.0764
N2	1.5389		1.2663	2.2367	2.2367
N3	1.5389	1.2663		2.2367	2.2367
H4	1.0764	2.2367	2.2367		1.8781
H5	1.0764	2.2367	2.2367	1.8781

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	65.705	C1	N3	N2	65.705
N2	C1	N3	48.591	N2	C1	H4	116.459
N2	C1	H5	116.459	N3	C1	H4	116.459
N3	C1	H5	116.459	H4	C1	H5	121.471

All results from a given calculation for CH₂N₂ (diazirine)

using model chemistry: B1B95/3-21G

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	-0.257
2	N	-0.129
3	N	-0.129
4	H	0.257
5	H	0.257

	x	y	z	Total
	0.000	0.000	1.927	1.927
CHELPG
AIM
ESP

<r²>	30.808
(<r²>)^1/2	5.550

All results from a given calculation for CH2N2 (diazirine)

using model chemistry: B1B95/3-21G

States and conformations

All results from a given calculation for CH₂N₂ (diazirine)