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	hartrees
Energy at 0K	-132.714814
Energy at 298.15K	-132.717855
HF Energy	-132.714814
Nuclear repulsion energy	63.722234

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3190	3085	3.27
2	A'	3089	2987	23.93
3	A'	1744	1686	9.68
4	A'	1508	1458	0.11
5	A'	1305	1262	10.33
6	A'	1046	1011	0.17
7	A'	992	959	60.05
8	A'	680	657	13.70
9	A"	3177	3072	25.53
10	A"	1114	1077	1.50
11	A"	981	948	0.21
12	A"	803	777	16.19

Atom	x (Å)	y (Å)	z (Å)
N1	-0.867	-0.161	0.000
C2	0.000	0.742	0.000
C3	0.658	-0.537	0.000
H4	0.043	1.824	0.000
H5	1.041	-0.964	0.922
H6	1.041	-0.964	-0.922

	N1	C2	C3	H4	H5	H6
N1		1.2514	1.5706	2.1832	2.2662	2.2662
C2	1.2514		1.4378	1.0832	2.2006	2.2006
C3	1.5706	1.4378		2.4398	1.0857	1.0857
H4	2.1832	1.0832	2.4398		3.1016	3.1016
H5	2.2662	2.2006	1.0857	3.1016		1.8432
H6	2.2662	2.2006	1.0857	3.1016	1.8432

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	71.087	N1	C2	H4	138.394
N1	C3	C2	48.913	N1	C3	H5	115.905
N1	C3	H6	115.905	C2	N1	C3	60.000
C2	C3	N1	48.913	C2	C3	H5	120.756
C2	C3	H6	120.756	C3	C2	H4	150.519
H5	C3	H6	116.181

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

using model chemistry: B3LYP/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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Number	Element	Mulliken
1	N	-0.217
2	C	0.048
3	C	-0.196
4	H	0.115
5	H	0.125
6	H	0.125

	x	y	z	Total
	1.769	1.268	0.000	2.176
CHELPG
AIM
ESP

	x	y	z
x	3.982	-0.529	0.000
y	-0.529	4.422	0.000
z	0.000	0.000	2.801

<r²>	33.293
(<r²>)^1/2	5.770

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

using model chemistry: B3LYP/6-311G**

States and conformations

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