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	hartrees
Energy at 0K	-132.734098
Energy at 298.15K	-132.737140
HF Energy	-132.734098
Nuclear repulsion energy	63.879479

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3196	3196	2.56
2	A'	3097	3097	24.03
3	A'	1743	1743	10.66
4	A'	1512	1512	0.09
5	A'	1304	1304	9.65
6	A'	1054	1054	0.06
7	A'	995	995	54.77
8	A'	677	677	14.45
9	A"	3185	3185	18.90
10	A"	1116	1116	1.69
11	A"	982	982	0.16
12	A"	810	810	16.53

Atom	x (Å)	y (Å)	z (Å)
N1	-0.865	-0.160	0.000
C2	0.000	0.740	0.000
C3	0.656	-0.536	0.000
H4	0.043	1.820	0.000
H5	1.039	-0.961	0.920
H6	1.039	-0.961	-0.920

	N1	C2	C3	H4	H5	H6
N1		1.2480	1.5667	2.1784	2.2610	2.2610
C2	1.2480		1.4342	1.0816	2.1950	2.1950
C3	1.5667	1.4342		2.4346	1.0833	1.0833
H4	2.1784	1.0816	2.4346		3.0945	3.0945
H5	2.2610	2.1950	1.0833	3.0945		1.8394
H6	2.2610	2.1950	1.0833	3.0945	1.8394

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	71.096	N1	C2	H4	138.384
N1	C3	C2	48.904	N1	C3	H5	115.927
N1	C3	H6	115.927	C2	N1	C3	60.000
C2	C3	N1	48.904	C2	C3	H5	120.729
C2	C3	H6	120.729	C3	C2	H4	150.520
H5	C3	H6	116.208

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

using model chemistry: B3LYPultrafine/Def2TZVPP

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	-0.190
2	C	-0.043
3	C	-0.129
4	H	0.167
5	H	0.097
6	H	0.097

	x	y	z	Total
	1.814	1.250	0.000	2.203
CHELPG
AIM
ESP

	x	y	z
x	4.472	-0.484	0.000
y	-0.484	4.754	0.000
z	0.000	0.000	3.247

<r²>	33.294
(<r²>)^1/2	5.770

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

using model chemistry: B3LYPultrafine/Def2TZVPP

States and conformations

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