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	hartrees
Energy at 0K	-132.654650
Energy at 298.15K	-132.657733
HF Energy	-132.654650
Nuclear repulsion energy	63.999405

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3252	3104	1.88
2	A'	3120	2979	22.59
3	A'	1769	1689	9.45
4	A'	1518	1449	0.01
5	A'	1348	1287	7.54
6	A'	1063	1015	0.72
7	A'	1016	970	50.62
8	A'	737	704	14.86
9	A"	3211	3065	20.98
10	A"	1123	1072	1.73
11	A"	999	953	0.06
12	A"	824	787	12.00

Atom	x (Å)	y (Å)	z (Å)
N1	-0.861	-0.169	0.000
C2	0.000	0.741	0.000
C3	0.650	-0.529	0.000
H4	0.040	1.822	0.000
H5	1.042	-0.954	0.920
H6	1.042	-0.954	-0.920

	N1	C2	C3	H4	H5	H6
N1		1.2525	1.5533	2.1850	2.2549	2.2549
C2	1.2525		1.4268	1.0817	2.1921	2.1921
C3	1.5533	1.4268		2.4290	1.0866	1.0866
H4	2.1850	1.0817	2.4290		3.0913	3.0913
H5	2.2549	2.1921	1.0866	3.0913		1.8402
H6	2.2549	2.1921	1.0866	3.0913	1.8402

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.520	N1	C2	H4	138.703
N1	C3	C2	49.480	N1	C3	H5	116.214
N1	C3	H6	116.214	C2	N1	C3	60.000
C2	C3	N1	49.480	C2	C3	H5	120.820
C2	C3	H6	120.820	C3	C2	H4	150.777
H5	C3	H6	115.721

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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	-0.160
2	C	-0.012
3	C	-0.306
4	H	0.182
5	H	0.148
6	H	0.148

	x	y	z	Total
	1.716	1.274	0.000	2.137
CHELPG
AIM
ESP

	x	y	z
x	3.784	-0.503	0.000
y	-0.503	4.248	0.000
z	0.000	0.000	2.785

<r²>	32.816
(<r²>)^1/2	5.728

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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