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	hartrees
Energy at 0K	-132.585794
Energy at 298.15K	-132.581640
HF Energy	-132.679645
Nuclear repulsion energy	63.680633

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3220	3092	5.37
2	A'	3115	2991	23.66
3	A'	1756	1687	9.83
4	A'	1537	1476	0.10
5	A'	1323	1271	8.31
6	A'	1054	1012	0.25
7	A'	1005	965	51.55
8	A'	694	666	13.10
9	A"	3199	3072	28.94
10	A"	1128	1083	1.27
11	A"	986	947	0.06
12	A"	796	764	11.56

Atom	x (Å)	y (Å)	z (Å)
N1	-0.868	-0.166	0.000
C2	0.000	0.745	0.000
C3	0.657	-0.535	0.000
H4	0.041	1.830	0.000
H5	1.045	-0.966	0.922
H6	1.045	-0.966	-0.922

	N1	C2	C3	H4	H5	H6
N1		1.2576	1.5687	2.1930	2.2690	2.2690
C2	1.2576		1.4386	1.0863	2.2064	2.2064
C3	1.5687	1.4386		2.4443	1.0891	1.0891
H4	2.1930	1.0863	2.4443		3.1107	3.1107
H5	2.2690	2.2064	1.0891	3.1107		1.8440
H6	2.2690	2.2064	1.0891	3.1107	1.8440

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	69.531	N1	C2	H4	138.941
N1	C3	C2	49.345	N1	C3	H5	116.288
N1	C3	H6	116.288	C2	N1	C3	61.124
C2	C3	N1	49.345	C2	C3	H5	120.863
C2	C3	H6	120.863	C3	C2	H4	151.528
H5	C3	H6	115.636

All results from a given calculation for CHNCH₂ (2H-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	-0.309
2	C	0.098
3	C	-0.271
4	H	0.164
5	H	0.159
6	H	0.159

	x	y	z	Total
	1.755	1.259	0.000	2.160
CHELPG
AIM
ESP

<r²>	33.221
(<r²>)^1/2	5.764

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

using model chemistry: G3B3

States and conformations

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