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	hartrees
Energy at 0K	-132.668376
Energy at 298.15K	-132.671342
HF Energy	-132.668376
Nuclear repulsion energy	63.061123

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3101	3088	6.76
2	A'	3017	3005	24.63
3	A'	1670	1664	7.34
4	A'	1463	1458	0.04
5	A'	1240	1236	10.83
6	A'	999	996	0.70
7	A'	946	942	55.89
8	A'	629	626	11.67
9	A"	3104	3091	27.32
10	A"	1079	1074	1.33
11	A"	943	939	0.32
12	A"	768	765	15.72

Atom	x (Å)	y (Å)	z (Å)
N1	-0.878	-0.159	0.000
C2	0.000	0.749	0.000
C3	0.667	-0.545	0.000
H4	0.045	1.839	0.000
H5	1.047	-0.976	0.928
H6	1.047	-0.976	-0.928

	N1	C2	C3	H4	H5	H6
N1		1.2630	1.5924	2.2002	2.2878	2.2878
C2	1.2630		1.4559	1.0903	2.2216	2.2216
C3	1.5924	1.4559		2.4633	1.0917	1.0917
H4	2.2002	1.0903	2.4633		3.1290	3.1290
H5	2.2878	2.2216	1.0917	3.1290		1.8559
H6	2.2878	2.2216	1.0917	3.1290	1.8559

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	71.300	N1	C2	H4	138.327
N1	C3	C2	48.700	N1	C3	H5	115.683
N1	C3	H6	115.683	C2	N1	C3	60.000
C2	C3	N1	48.700	C2	C3	H5	120.729
C2	C3	H6	120.729	C3	C2	H4	150.373
H5	C3	H6	116.427

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

using model chemistry: BLYP/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	-0.200
2	C	0.042
3	C	-0.194
4	H	0.108
5	H	0.121
6	H	0.121

	x	y	z	Total
	1.684	1.217	0.000	2.078
CHELPG
AIM
ESP

	x	y	z
x	4.072	-0.563	0.000
y	-0.563	4.569	0.000
z	0.000	0.000	2.876

<r²>	33.830
(<r²>)^1/2	5.816

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

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

States and conformations

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