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	hartrees
Energy at 0K	-132.690996
Energy at 298.15K	-132.694031
HF Energy	-132.690996
Nuclear repulsion energy	63.560266

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3216	3101	2.16
2	A'	3108	2997	22.07
3	A'	1747	1684	12.14
4	A'	1518	1464	0.07
5	A'	1309	1262	8.22
6	A'	1054	1016	0.04
7	A'	1001	965	59.86
8	A'	679	654	14.60
9	A"	3197	3082	21.21
10	A"	1116	1076	1.27
11	A"	978	943	0.18
12	A"	796	767	17.68

Atom	x (Å)	y (Å)	z (Å)
N1	-0.868	-0.165	0.000
C2	0.000	0.745	0.000
C3	0.659	-0.536	0.000
H4	0.041	1.830	0.000
H5	1.043	-0.966	0.923
H6	1.043	-0.966	-0.923

	N1	C2	C3	H4	H5	H6
N1		1.2578	1.5714	2.1919	2.2687	2.2687
C2	1.2578		1.4405	1.0851	2.2061	2.2061
C3	1.5714	1.4405		2.4447	1.0881	1.0881
H4	2.1919	1.0851	2.4447		3.1095	3.1095
H5	2.2687	2.2061	1.0881	3.1095		1.8452
H6	2.2687	2.2061	1.0881	3.1095	1.8452

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.868	N1	C2	H4	138.509
N1	C3	C2	49.132	N1	C3	H5	115.900
N1	C3	H6	115.900	C2	N1	C3	60.000
C2	C3	N1	49.132	C2	C3	H5	120.863
C2	C3	H6	120.863	C3	C2	H4	150.622
H5	C3	H6	115.971

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

using model chemistry: B3LYP/6-31+G**

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	-0.222
2	C	0.026
3	C	-0.252
4	H	0.148
5	H	0.150
6	H	0.150

	x	y	z	Total
	1.902	1.284	0.000	2.295
CHELPG
AIM
ESP

	x	y	z
x	4.537	-0.449	0.000
y	-0.449	4.642	0.000
z	0.000	0.000	3.095

<r²>	33.583
(<r²>)^1/2	5.795

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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