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	hartrees
Energy at 0K	-132.526471
Energy at 298.15K	-132.529462
HF Energy	-132.526471
Nuclear repulsion energy	63.152065

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3148	3112	2.66
2	A'	3042	3008	21.36
3	A'	1688	1669	7.55
4	A'	1467	1450	0.12
5	A'	1276	1261	6.24
6	A'	1008	997	0.05
7	A'	965	954	60.90
8	A'	672	665	13.90
9	A"	3131	3096	19.96
10	A"	1082	1070	0.99
11	A"	951	940	0.27
12	A"	762	754	18.77

Atom	x (Å)	y (Å)	z (Å)
N1	-0.872	-0.172	0.000
C2	0.000	0.752	0.000
C3	0.662	-0.536	0.000
H4	0.036	1.844	0.000
H5	1.050	-0.967	0.930
H6	1.050	-0.967	-0.930

	N1	C2	C3	H4	H5	H6
N1		1.2703	1.5763	2.2111	2.2787	2.2787
C2	1.2703		1.4478	1.0931	2.2187	2.2187
C3	1.5763	1.4478		2.4612	1.0963	1.0963
H4	2.2111	1.0931	2.4612		3.1303	3.1303
H5	2.2787	2.2187	1.0963	3.1303		1.8601
H6	2.2787	2.2187	1.0963	3.1303	1.8601

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.546	N1	C2	H4	138.512
N1	C3	C2	49.454	N1	C3	H5	115.827
N1	C3	H6	115.827	C2	N1	C3	60.000
C2	C3	N1	49.454	C2	C3	H5	120.784
C2	C3	H6	120.784	C3	C2	H4	150.942
H5	C3	H6	116.066

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

using model chemistry: PBEPBEultrafine/6-31+G**

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	-0.181
2	C	-0.002
3	C	-0.316
4	H	0.161
5	H	0.169
6	H	0.169

	x	y	z	Total
	1.792	1.257	0.000	2.189
CHELPG
AIM
ESP

	x	y	z
x	4.627	-0.446	0.000
y	-0.446	4.764	0.000
z	0.000	0.000	3.181

<r²>	33.847
(<r²>)^1/2	5.818

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

using model chemistry: PBEPBEultrafine/6-31+G**

States and conformations

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