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	hartrees
Energy at 0K	-132.724222
Energy at 298.15K	-132.727275
HF Energy	-132.724222
Nuclear repulsion energy	63.663226

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3197	3197	3.76
2	A'	3090	3090	27.87
3	A'	1729	1729	9.38
4	A'	1516	1516	0.03
5	A'	1312	1312	8.93
6	A'	1043	1043	0.53
7	A'	996	996	57.86
8	A'	703	703	13.89
9	A"	3178	3178	29.03
10	A"	1113	1113	1.71
11	A"	985	985	0.19
12	A"	803	803	16.83

Atom	x (Å)	y (Å)	z (Å)
N1	-0.866	-0.166	0.000
C2	0.000	0.744	0.000
C3	0.657	-0.534	0.000
H4	0.040	1.827	0.000
H5	1.040	-0.962	0.922
H6	1.040	-0.962	-0.922

	N1	C2	C3	H4	H5	H6
N1		1.2571	1.5677	2.1899	2.2627	2.2627
C2	1.2571		1.4377	1.0835	2.2009	2.2009
C3	1.5677	1.4377		2.4407	1.0864	1.0864
H4	2.1899	1.0835	2.4407		3.1030	3.1030
H5	2.2627	2.2009	1.0864	3.1030		1.8450
H6	2.2627	2.2009	1.0864	3.1030	1.8450

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.782	N1	C2	H4	138.549
N1	C3	C2	49.218	N1	C3	H5	115.787
N1	C3	H6	115.787	C2	N1	C3	60.000
C2	C3	N1	49.218	C2	C3	H5	120.733
C2	C3	H6	120.733	C3	C2	H4	150.669
H5	C3	H6	116.228

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

using model chemistry: TPSSh/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	-0.233
2	C	0.058
3	C	-0.197
4	H	0.112
5	H	0.130
6	H	0.130

	x	y	z	Total
	1.752	1.267	0.000	2.163
CHELPG
AIM
ESP

	x	y	z
x	4.008	-0.514	0.000
y	-0.514	4.442	0.000
z	0.000	0.000	2.806

<r²>	33.222
(<r²>)^1/2	5.764

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

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

States and conformations

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