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	hartrees
Energy at 0K	-132.634753
Energy at 298.15K	-132.637724
HF Energy	-132.634753
Nuclear repulsion energy	62.929936

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3120	3096	7.48
2	A'	3028	3005	23.04
3	A'	1677	1664	7.33
4	A'	1480	1469	0.20
5	A'	1257	1247	8.37
6	A'	1008	1000	0.74
7	A'	957	950	45.26
8	A'	645	640	11.27
9	A"	3115	3091	29.18
10	A"	1085	1077	1.10
11	A"	947	940	0.09
12	A"	763	757	10.81

Atom	x (Å)	y (Å)	z (Å)
N1	-0.878	-0.165	0.000
C2	0.000	0.753	0.000
C3	0.666	-0.542	0.000
H4	0.042	1.845	0.000
H5	1.054	-0.974	0.928
H6	1.054	-0.974	-0.928

	N1	C2	C3	H4	H5	H6
N1		1.2705	1.5895	2.2111	2.2915	2.2915
C2	1.2705		1.4564	1.0929	2.2264	2.2264
C3	1.5895	1.4564		2.4674	1.0952	1.0952
H4	2.2111	1.0929	2.4674		3.1360	3.1360
H5	2.2915	2.2264	1.0952	3.1360		1.8570
H6	2.2915	2.2264	1.0952	3.1360	1.8570

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.933	N1	C2	H4	138.504
N1	C3	C2	49.067	N1	C3	H5	115.976
N1	C3	H6	115.976	C2	N1	C3	60.000
C2	C3	N1	49.067	C2	C3	H5	120.856
C2	C3	H6	120.856	C3	C2	H4	150.563
H5	C3	H6	115.942

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

using model chemistry: BLYP/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	-0.304
2	C	0.149
3	C	-0.157
4	H	0.100
5	H	0.106
6	H	0.106

	x	y	z	Total
	1.664	1.200	0.000	2.052
CHELPG
AIM
ESP

	x	y	z
x	3.760	-0.572	0.000
y	-0.572	4.378	0.000
z	0.000	0.000	2.629

<r²>	33.713
(<r²>)^1/2	5.806

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

using model chemistry: BLYP/6-31G**

States and conformations

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