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	hartrees
Energy at 0K	-132.494318
Energy at 298.15K	-132.496949
HF Energy	-132.494318
Nuclear repulsion energy	62.717519

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3276	3246	0.76
2	A'	3186	3157	42.77
3	A'	1743	1728	4.84
4	A'	1343	1330	10.41
5	A'	1035	1026	0.97
6	A'	863	855	23.74
7	A'	536	531	76.91
8	A"	3215	3186	9.20
9	A"	1134	1123	38.96
10	A"	923	915	16.32
11	A"	717	711	4.89
12	A"	494	490	4.75

Atom	x (Å)	y (Å)	z (Å)
N1	-0.036	0.908	0.000
C2	-0.036	-0.481	0.642
C3	-0.036	-0.481	-0.642
H4	0.952	1.224	0.000
H5	-0.129	-0.906	1.632
H6	-0.129	-0.906	-1.632

	N1	C2	C3	H4	H5	H6
N1		1.5295	1.5295	1.0379	2.4415	2.4415
C2	1.5295		1.2832	2.0720	1.0817	2.3148
C3	1.5295	1.2832		2.0720	2.3148	1.0817
H4	1.0379	2.0720	2.0720		2.8925	2.8925
H5	2.4415	1.0817	2.3148	2.8925		3.2639
H6	2.4415	2.3148	1.0817	2.8925	3.2639

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.198	N1	C2	H5	137.797
N1	C3	C2	65.198	N1	C3	H6	137.797
C2	N1	C3	49.604	C2	N1	H4	106.027
C2	C3	H6	156.282	C3	N1	H4	106.027
C3	C2	H5	156.282

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

using model chemistry: PBEPBE/6-311G**

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	-0.339
2	C	-0.036
3	C	-0.036
4	H	0.188
5	H	0.112
6	H	0.112

	x	y	z	Total
	1.152	-1.596	0.000	1.968
CHELPG
AIM
ESP

	x	y	z
x	2.686	0.393	0.000
y	0.393	3.992	0.000
z	0.000	0.000	4.786

<r²>	33.777
(<r²>)^1/2	5.812