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	hartrees
Energy at 0K	-132.641140
Energy at 298.15K	-132.644221
HF Energy	-132.641140
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3260	3260	1.84
2	A'	3115	3115	23.06
3	A'	1769	1769	10.53
4	A'	1527	1527	0.02
5	A'	1339	1339	8.39
6	A'	1064	1064	0.15
7	A'	1021	1021	51.55
8	A'	731	731	14.86
9	A"	3205	3205	21.91
10	A"	1131	1131	1.85
11	A"	1003	1003	0.08
12	A"	814	814	12.90

Atom	x (Å)	y (Å)	z (Å)
N1	-0.863	-0.167	0.000
C2	0.000	0.741	0.000
C3	0.652	-0.531	0.000
H4	0.042	1.822	0.000
H5	1.043	-0.956	0.921
H6	1.043	-0.956	-0.921

	N1	C2	C3	H4	H5	H6
N1		1.2520	1.5575	2.1845	2.2588	2.2588
C2	1.2520		1.4294	1.0816	2.1945	2.1945
C3	1.5575	1.4294		2.4307	1.0872	1.0872
H4	2.1845	1.0816	2.4307		3.0928	3.0928
H5	2.2588	2.1945	1.0872	3.0928		1.8424
H6	2.2588	2.1945	1.0872	3.0928	1.8424

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.664	N1	C2	H4	138.694
N1	C3	C2	49.336	N1	C3	H5	116.186
N1	C3	H6	116.186	C2	N1	C3	60.000
C2	C3	N1	49.336	C2	C3	H5	120.776
C2	C3	H6	120.776	C3	C2	H4	150.643
H5	C3	H6	115.844

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

using model chemistry: wB97X-D/6-31G(2df,p)

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	-0.159
2	C	-0.021
3	C	-0.294
4	H	0.185
5	H	0.144
6	H	0.144

	x	y	z	Total
	1.760	1.291	0.000	2.183
CHELPG
AIM
ESP

	x	y	z
x	3.814	-0.512	0.000
y	-0.512	4.264	0.000
z	0.000	0.000	2.794

<r²>	32.877
(<r²>)^1/2	5.734

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

using model chemistry: wB97X-D/6-31G(2df,p)

States and conformations

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