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	hartrees
Energy at 0K	-131.886291
Energy at 298.15K	-131.889477
HF Energy	-131.886291
Nuclear repulsion energy	64.847077

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3363	3055	1.25
2	A'	3230	2935	33.65
3	A'	1904	1730	27.60
4	A'	1641	1491	0.55
5	A'	1445	1313	13.85
6	A'	1182	1074	0.44
7	A'	1110	1009	59.28
8	A'	782	710	21.20
9	A"	3310	3007	26.85
10	A"	1209	1098	2.72
11	A"	1080	981	0.00
12	A"	903	821	16.94

Atom	x (Å)	y (Å)	z (Å)
N1	-0.852	-0.156	0.000
C2	0.000	0.727	0.000
C3	0.642	-0.527	0.000
H4	0.053	1.798	0.000
H5	1.029	-0.952	0.909
H6	1.029	-0.952	-0.909

	N1	C2	C3	H4	H5	H6
N1		1.2276	1.5391	2.1538	2.2357	2.2357
C2	1.2276		1.4094	1.0720	2.1697	2.1697
C3	1.5391	1.4094		2.3990	1.0759	1.0759
H4	2.1538	1.0720	2.3990		3.0571	3.0571
H5	2.2357	2.1697	1.0759	3.0571		1.8189
H6	2.2357	2.1697	1.0759	3.0571	1.8189

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	71.037	N1	C2	H4	138.869
N1	C3	C2	48.963	N1	C3	H5	116.385
N1	C3	H6	116.385	C2	N1	C3	60.000
C2	C3	N1	48.963	C2	C3	H5	121.034
C2	C3	H6	121.034	C3	C2	H4	150.094
H5	C3	H6	115.403

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

using model chemistry: HF/6-311+G(3df,2p)

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	-0.766
2	C	0.493
3	C	-0.170
4	H	0.210
5	H	0.117
6	H	0.117

	x	y	z	Total
	2.050	1.355	0.000	2.458
CHELPG
AIM
ESP

	x	y	z
x	4.478	-0.380	0.000
y	-0.380	4.520	0.000
z	0.000	0.000	3.252

<r²>	32.652
(<r²>)^1/2	5.714

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

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

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