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	hartrees
Energy at 0K	-22.913151
Energy at 298.15K	-22.916139
HF Energy	-22.913151
Nuclear repulsion energy	33.389728

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3190	3081	4.04
2	A'	3105	2998	34.49
3	A'	1716	1658	12.36
4	A'	1495	1444	0.01
5	A'	1304	1260	8.17
6	A'	1021	986	1.32
7	A'	981	947	73.61
8	A'	658	635	13.04
9	A"	3196	3087	37.25
10	A"	1088	1051	0.68
11	A"	958	926	0.01
12	A"	774	747	27.16

Atom	x (Å)	y (Å)	z (Å)
N1	-0.880	-0.168	0.000
C2	0.000	0.756	0.000
C3	0.670	-0.543	0.000
H4	0.032	1.850	0.000
H5	1.054	-0.977	0.932
H6	1.054	-0.977	-0.932

	N1	C2	C3	H4	H5	H6
N1		1.2758	1.5946	2.2147	2.2937	2.2937
C2	1.2758		1.4616	1.0950	2.2317	2.2317
C3	1.5946	1.4616		2.4771	1.0973	1.0973
H4	2.2147	1.0950	2.4771		3.1472	3.1472
H5	2.2937	2.2317	1.0973	3.1472		1.8643
H6	2.2937	2.2317	1.0973	3.1472	1.8643

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.889	N1	C2	H4	138.061
N1	C3	C2	49.111	N1	C3	H5	115.638
N1	C3	H6	115.638	C2	N1	C3	60.000
C2	C3	N1	49.111	C2	C3	H5	120.760
C2	C3	H6	120.760	C3	C2	H4	151.050
H5	C3	H6	116.315

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

using model chemistry: B3LYP/CEP-31G*

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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Number	Element	Mulliken
1	N	0.012
2	C	-0.281
3	C	-0.401
4	H	0.288
5	H	0.191
6	H	0.191

	x	y	z	Total
	1.907	1.261	0.000	2.286
CHELPG
AIM
ESP

	x	y	z
x	4.043	-0.554	0.000
y	-0.554	4.362	0.000
z	0.000	0.000	2.480

<r²>	29.576
(<r²>)^1/2	5.438

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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