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	hartrees
Energy at 0K	-132.536494
Energy at 298.15K	-132.539568
HF Energy	-132.536494
Nuclear repulsion energy	63.886448

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3246	3097	2.24
2	A'	3124	2982	22.52
3	A'	1780	1699	9.41
4	A'	1529	1459	0.04
5	A'	1355	1293	7.16
6	A'	1063	1014	0.05
7	A'	1018	972	55.59
8	A'	736	702	14.13
9	A"	3213	3067	25.68
10	A"	1128	1076	1.26
11	A"	998	952	0.03
12	A"	806	770	13.66

Atom	x (Å)	y (Å)	z (Å)
N1	-0.862	-0.171	0.000
C2	0.000	0.743	0.000
C3	0.651	-0.529	0.000
H4	0.041	1.827	0.000
H5	1.044	-0.956	0.921
H6	1.044	-0.956	-0.921

	N1	C2	C3	H4	H5	H6
N1		1.2561	1.5541	2.1923	2.2572	2.2572
C2	1.2561		1.4286	1.0847	2.1964	2.1964
C3	1.5541	1.4286		2.4335	1.0887	1.0887
H4	2.1923	1.0847	2.4335		3.0983	3.0983
H5	2.2572	2.1964	1.0887	3.0983		1.8420
H6	2.2572	2.1964	1.0887	3.0983	1.8420

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.408	N1	C2	H4	138.838
N1	C3	C2	49.592	N1	C3	H5	116.209
N1	C3	H6	116.209	C2	N1	C3	60.000
C2	C3	N1	49.592	C2	C3	H5	120.914
C2	C3	H6	120.914	C3	C2	H4	150.754
H5	C3	H6	115.558

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

using model chemistry: HSEh1PBE/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	-0.320
2	C	0.113
3	C	-0.230
4	H	0.151
5	H	0.143
6	H	0.143

	x	y	z	Total
	1.774	1.291	0.000	2.194
CHELPG
AIM
ESP

	x	y	z
x	3.694	-0.521	0.000
y	-0.521	4.226	0.000
z	0.000	0.000	2.584

<r²>	32.959
(<r²>)^1/2	5.741

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

using model chemistry: HSEh1PBE/6-31G**

States and conformations

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