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	hartrees
Energy at 0K	-132.628811
Energy at 298.15K	-132.631865
HF Energy	-132.628811
Nuclear repulsion energy	63.749327

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3237	3097	4.35
2	A'	3122	2987	24.36
3	A'	1765	1689	9.21
4	A'	1535	1469	0.06
5	A'	1342	1284	7.37
6	A'	1054	1009	0.09
7	A'	1012	968	56.46
8	A'	720	689	13.89
9	A"	3207	3068	27.84
10	A"	1130	1081	1.15
11	A"	993	950	0.05
12	A"	796	762	13.76

Atom	x (Å)	y (Å)	z (Å)
N1	-0.864	-0.170	0.000
C2	0.000	0.744	0.000
C3	0.653	-0.531	0.000
H4	0.038	1.830	0.000
H5	1.044	-0.960	0.922
H6	1.044	-0.960	-0.922

	N1	C2	C3	H4	H5	H6
N1		1.2578	1.5594	2.1937	2.2615	2.2615
C2	1.2578		1.4326	1.0861	2.2013	2.2013
C3	1.5594	1.4326		2.4393	1.0897	1.0897
H4	2.1937	1.0861	2.4393		3.1058	3.1058
H5	2.2615	2.2013	1.0897	3.1058		1.8442
H6	2.2615	2.2013	1.0897	3.1058	1.8442

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.505	N1	C2	H4	138.634
N1	C3	C2	49.495	N1	C3	H5	116.098
N1	C3	H6	116.098	C2	N1	C3	60.000
C2	C3	N1	49.495	C2	C3	H5	120.954
C2	C3	H6	120.954	C3	C2	H4	150.861
H5	C3	H6	115.604

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

using model chemistry: B3PW91/6-31G*

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	-0.310
2	C	0.076
3	C	-0.318
4	H	0.190
5	H	0.181
6	H	0.181

	x	y	z	Total
	1.772	1.280	0.000	2.186
CHELPG
AIM
ESP

<r²>	33.042
(<r²>)^1/2	5.748

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

using model chemistry: B3PW91/6-31G*

States and conformations

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