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	hartrees
Energy at 0K	-131.968348
Energy at 298.15K	-131.971362
HF Energy	-131.968348
Nuclear repulsion energy	63.841985

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3130	3098	0.49
2	A'	3027	2996	16.15
3	A'	1723	1705	5.46
4	A'	1442	1427	0.83
5	A'	1304	1290	6.84
6	A'	1004	994	0.00
7	A'	962	952	68.99
8	A'	695	688	15.87
9	A"	3116	3084	14.59
10	A"	1076	1065	0.95
11	A"	959	949	0.33
12	A"	774	766	17.68

Atom	x (Å)	y (Å)	z (Å)
N1	-0.861	-0.170	0.000
C2	0.000	0.741	0.000
C3	0.652	-0.530	0.000
H4	0.031	1.833	0.000
H5	1.043	-0.958	0.928
H6	1.043	-0.958	-0.928

	N1	C2	C3	H4	H5	H6
N1		1.2539	1.5548	2.1932	2.2603	2.2603
C2	1.2539		1.4283	1.0924	2.1995	2.1995
C3	1.5548	1.4283		2.4431	1.0949	1.0949
H4	2.1932	1.0924	2.4431		3.1108	3.1108
H5	2.2603	2.1995	1.0949	3.1108		1.8569
H6	2.2603	2.1995	1.0949	3.1108	1.8569

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.514	N1	C2	H4	138.265
N1	C3	C2	49.486	N1	C3	H5	116.006
N1	C3	H6	116.006	C2	N1	C3	60.000
C2	C3	N1	49.486	C2	C3	H5	120.744
C2	C3	H6	120.744	C3	C2	H4	151.220
H5	C3	H6	115.989

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

using model chemistry: SVWN/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	-0.195
2	C	0.015
3	C	-0.290
4	H	0.144
5	H	0.163
6	H	0.163

	x	y	z	Total
	1.721	1.274	0.000	2.141
CHELPG
AIM
ESP

	x	y	z
x	3.976	-0.527	0.000
y	-0.527	4.453	0.000
z	0.000	0.000	2.876

<r²>	33.185
(<r²>)^1/2	5.761

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

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

States and conformations

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