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	hartrees
Energy at 0K	-132.514935
Energy at 298.15K	-132.517928
HF Energy	-132.514935
Nuclear repulsion energy	63.176873

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3148	3096	6.01
2	A'	3046	2995	22.73
3	A'	1696	1668	6.22
4	A'	1487	1462	0.10
5	A'	1290	1269	6.56
6	A'	1008	991	0.72
7	A'	968	952	52.81
8	A'	687	675	12.50
9	A"	3130	3078	27.08
10	A"	1094	1076	0.91
11	A"	958	943	0.10
12	A"	761	748	12.89

Atom	x (Å)	y (Å)	z (Å)
N1	-0.871	-0.173	0.000
C2	0.000	0.752	0.000
C3	0.660	-0.535	0.000
H4	0.034	1.846	0.000
H5	1.052	-0.967	0.930
H6	1.052	-0.967	-0.930

	N1	C2	C3	H4	H5	H6
N1		1.2705	1.5736	2.2124	2.2792	2.2792
C2	1.2705		1.4461	1.0944	2.2194	2.2194
C3	1.5736	1.4461		2.4614	1.0975	1.0975
H4	2.2124	1.0944	2.4614		3.1324	3.1324
H5	2.2792	2.2194	1.0975	3.1324		1.8590
H6	2.2792	2.2194	1.0975	3.1324	1.8590

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.460	N1	C2	H4	138.498
N1	C3	C2	49.540	N1	C3	H5	115.993
N1	C3	H6	115.993	C2	N1	C3	60.000
C2	C3	N1	49.540	C2	C3	H5	120.895
C2	C3	H6	120.895	C3	C2	H4	151.042
H5	C3	H6	115.758

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

using model chemistry: PBEPBEultrafine/6-31G*

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	-0.287
2	C	0.081
3	C	-0.304
4	H	0.170
5	H	0.170
6	H	0.170

	x	y	z	Total
	1.655	1.226	0.000	2.059
CHELPG
AIM
ESP

	x	y	z
x	3.720	-0.552	0.000
y	-0.552	4.309	0.000
z	0.000	0.000	2.607

<r²>	33.473
(<r²>)^1/2	5.786

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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