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	hartrees
Energy at 0K	-148.685770
Energy at 298.15K
HF Energy	-148.685770
Nuclear repulsion energy	63.939909

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3083	3083	8.33	110.28	0.10	0.18
2	A₁	1666	1666	17.95	17.64	0.10	0.18
3	A₁	1465	1465	2.33	5.63	0.21	0.35
4	A₁	999	999	2.45	22.71	0.22	0.36
5	A₂	966	966	0.00	1.55	0.75	0.86
6	B₁	3199	3199	13.60	47.29	0.75	0.86
7	B₁	1121	1121	3.56	1.41	0.75	0.86
8	B₂	963	963	31.08	2.12	0.75	0.86
9	B₂	815	815	13.78	4.07	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.812
N2	0.000	0.613	-0.542
N3	0.000	-0.613	-0.542
H4	0.937	0.000	1.356
H5	-0.937	0.000	1.356

	C1	N2	N3	H4	H5
C1		1.4855	1.4855	1.0836	1.0836
N2	1.4855		1.2260	2.2033	2.2033
N3	1.4855	1.2260		2.2033	2.2033
H4	1.0836	2.2033	2.2033		1.8739
H5	1.0836	2.2033	2.2033	1.8739

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	N3	65.629	C1	N3	N2	65.629
N2	C1	N3	48.741	N2	C1	H4	117.234
N2	C1	H5	117.234	N3	C1	H4	117.234
N3	C1	H5	117.234	H4	C1	H5	119.684

All results from a given calculation for CH₂N₂ (diazirine)

using model chemistry: B97D3/daug-cc-pVTZ

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	0.384
2	N	-0.581
3	N	-0.581
4	H	0.389
5	H	0.389

	x	y	z	Total
	0.000	0.000	1.636	1.636
CHELPG
AIM
ESP

<r²>	29.822
(<r²>)^1/2	5.461

All results from a given calculation for CH2N2 (diazirine)

using model chemistry: B97D3/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₂N₂ (diazirine)