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	hartrees
Energy at 0K	-132.533846
Energy at 298.15K	-132.529375
HF Energy	-132.618861
Nuclear repulsion energy	62.985254

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3367	3233	0.87
2	A'	3253	3124	51.81
3	A'	1809	1737	4.54
4	A'	1401	1346	11.05
5	A'	1077	1035	2.05
6	A'	896	860	19.52
7	A'	563	540	67.04
8	A"	3306	3175	6.33
9	A"	1173	1127	38.03
10	A"	968	929	15.62
11	A"	734	704	5.87
12	A"	542	520	2.75

Atom	x (Å)	y (Å)	z (Å)
N1	-0.037	0.903	0.000
C2	-0.037	-0.479	0.638
C3	-0.037	-0.479	-0.638
H4	0.941	1.235	0.000
H5	-0.123	-0.901	1.626
H6	-0.123	-0.901	-1.626

	N1	C2	C3	H4	H5	H6
N1		1.5223	1.5223	1.0329	2.4297	2.4297
C2	1.5223		1.2766	2.0742	1.0770	2.3044
C3	1.5223	1.2766		2.0742	2.3044	1.0770
H4	1.0329	2.0742	2.0742		2.8874	2.8874
H5	2.4297	1.0770	2.3044	2.8874		3.2510
H6	2.4297	2.3044	1.0770	2.8874	3.2510

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.256	N1	C2	H5	137.699
N1	C3	C2	65.256	N1	C3	H6	137.699
C2	N1	C3	49.487	C2	N1	H4	106.932
C2	C3	H6	156.350	C3	N1	H4	106.932
C3	C2	H5	156.350

All results from a given calculation for CHNHCH (1H-Azirine)

using model chemistry: G3B3

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	-0.541
2	C	-0.039
3	C	-0.039
4	H	0.287
5	H	0.166
6	H	0.166

	x	y	z	Total
	1.240	-1.722	0.000	2.122
CHELPG
AIM
ESP

<r²>	33.430
(<r²>)^1/2	5.782