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	hartrees
Energy at 0K	-132.564755
Energy at 298.15K	-132.567755
HF Energy	-132.564755
Nuclear repulsion energy	63.416966

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3118	3083	2.70
2	A'	3027	2994	23.23
3	A'	1680	1661	6.65
4	A'	1455	1439	0.13
5	A'	1267	1253	6.85
6	A'	1008	997	0.49
7	A'	957	947	51.71
8	A'	668	661	13.79
9	A"	3112	3078	17.49
10	A"	1076	1064	1.52
11	A"	952	941	0.30
12	A"	773	765	17.52

Atom	x (Å)	y (Å)	z (Å)
N1	-0.870	-0.167	0.000
C2	0.000	0.747	0.000
C3	0.660	-0.536	0.000
H4	0.038	1.836	0.000
H5	1.046	-0.964	0.928
H6	1.046	-0.964	-0.928

	N1	C2	C3	H4	H5	H6
N1		1.2617	1.5730	2.1997	2.2722	2.2722
C2	1.2617		1.4427	1.0901	2.2090	2.2090
C3	1.5730	1.4427		2.4525	1.0919	1.0919
H4	2.1997	1.0901	2.4525		3.1168	3.1168
H5	2.2722	2.2090	1.0919	3.1168		1.8554
H6	2.2722	2.2090	1.0919	3.1168	1.8554

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.770	N1	C2	H4	138.449
N1	C3	C2	49.230	N1	C3	H5	115.824
N1	C3	H6	115.824	C2	N1	C3	60.000
C2	C3	N1	49.230	C2	C3	H5	120.641
C2	C3	H6	120.641	C3	C2	H4	150.781
H5	C3	H6	116.337

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

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	-0.344
2	C	-0.411
3	C	-0.233
4	H	0.446
5	H	0.271
6	H	0.271

	x	y	z	Total
	1.731	1.218	0.000	2.116
CHELPG
AIM
ESP

	x	y	z
x	4.940	-0.426	0.000
y	-0.426	5.055	0.000
z	0.000	0.000	3.645

<r²>	33.644
(<r²>)^1/2	5.800

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

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