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	hartrees
Energy at 0K	-132.463304
Energy at 298.15K	-132.466273
HF Energy	-132.463304
Nuclear repulsion energy	62.289837

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3205	3161	2.43
2	A'	3087	3045	11.02
3	A'	1622	1600	3.82
4	A'	1490	1469	0.32
5	A'	1229	1212	11.45
6	A'	1022	1008	9.26
7	A'	968	954	55.80
8	A'	630	621	7.83
9	A"	3188	3144	23.64
10	A"	1091	1076	0.62
11	A"	946	933	0.06
12	A"	771	761	23.96

Atom	x (Å)	y (Å)	z (Å)
N1	-0.889	-0.168	0.000
C2	0.000	0.764	0.000
C3	0.676	-0.549	0.000
H4	0.051	1.850	0.000
H5	1.059	-0.979	0.929
H6	1.059	-0.979	-0.929

	N1	C2	C3	H4	H5	H6
N1		1.2883	1.6114	2.2264	2.3057	2.3057
C2	1.2883		1.4766	1.0873	2.2405	2.2405
C3	1.6114	1.4766		2.4789	1.0928	1.0928
H4	2.2264	1.0873	2.4789		3.1430	3.1430
H5	2.3057	2.2405	1.0928	3.1430		1.8584
H6	2.3057	2.2405	1.0928	3.1430	1.8584

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.921	N1	C2	H4	139.016
N1	C3	C2	49.079	N1	C3	H5	115.665
N1	C3	H6	115.665	C2	N1	C3	60.000
C2	C3	N1	49.079	C2	C3	H5	120.645
C2	C3	H6	120.645	C3	C2	H4	150.062
H5	C3	H6	116.480

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

using model chemistry: PBEPBE/6-31G

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	-0.283
2	C	0.061
3	C	-0.306
4	H	0.177
5	H	0.176
6	H	0.176

	x	y	z	Total
	1.827	1.268	0.000	2.224
CHELPG
AIM
ESP

	x	y	z
x	3.816	-0.572	0.000
y	-0.572	4.302	0.000
z	0.000	0.000	2.489

<r²>	34.264
(<r²>)^1/2	5.854

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

using model chemistry: PBEPBE/6-31G

States and conformations

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