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	hartrees
Energy at 0K	-132.683518
Energy at 298.15K	-132.686588
HF Energy	-132.683518
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3238	3093	1.00
2	A'	3118	2979	22.29
3	A'	1768	1688	11.50
4	A'	1528	1460	0.30
5	A'	1331	1272	8.76
6	A'	1066	1018	1.66
7	A'	1015	970	54.20
8	A'	713	681	16.38
9	A"	3207	3063	17.68
10	A"	1131	1081	1.66
11	A"	1002	957	0.18
12	A"	805	769	17.77

Atom	x (Å)	y (Å)	z (Å)
N1	-0.861	-0.163	0.000
C2	0.000	0.738	0.000
C3	0.651	-0.532	0.000
H4	0.042	1.818	0.000
H5	1.039	-0.956	0.919
H6	1.039	-0.956	-0.919

	N1	C2	C3	H4	H5	H6
N1		1.2465	1.5565	2.1773	2.2545	2.2545
C2	1.2465		1.4270	1.0808	2.1893	2.1893
C3	1.5565	1.4270		2.4276	1.0839	1.0839
H4	2.1773	1.0808	2.4276		3.0876	3.0876
H5	2.2545	2.1893	1.0839	3.0876		1.8381
H6	2.2545	2.1893	1.0839	3.0876	1.8381

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.845	N1	C2	H4	138.515
N1	C3	C2	49.155	N1	C3	H5	116.118
N1	C3	H6	116.118	C2	N1	C3	60.000
C2	C3	N1	49.155	C2	C3	H5	120.753
C2	C3	H6	120.753	C3	C2	H4	150.641
H5	C3	H6	115.973

All results from a given calculation for CHNCH₂ (2H-Azirine)

using model chemistry: wB97X-D/Def2TZVPP

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	N	-0.191
2	C	-0.031
3	C	-0.104
4	H	0.154
5	H	0.086
6	H	0.086

	x	y	z	Total
	1.842	1.285	0.000	2.246
CHELPG
AIM
ESP

	x	y	z
x	4.423	-0.453	0.000
y	-0.453	4.657	0.000
z	0.000	0.000	3.224

<r²>	33.005
(<r²>)^1/2	5.745

All results from a given calculation for CHNCH2 (2H-Azirine)

using model chemistry: wB97X-D/Def2TZVPP

States and conformations

All results from a given calculation for CHNCH₂ (2H-Azirine)