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	hartrees
Energy at 0K	-132.643431
Energy at 298.15K	-132.646389
HF Energy	-132.643431
Nuclear repulsion energy	62.878848

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3123	3107	4.88
2	A'	3032	3016	22.59
3	A'	1670	1661	9.27
4	A'	1472	1464	0.11
5	A'	1244	1237	8.22
6	A'	1006	1001	0.16
7	A'	954	949	56.90
8	A'	627	623	12.97
9	A"	3120	3103	22.59
10	A"	1080	1074	1.05
11	A"	940	935	0.30
12	A"	760	756	17.51

Atom	x (Å)	y (Å)	z (Å)
N1	-0.879	-0.164	0.000
C2	0.000	0.753	0.000
C3	0.668	-0.544	0.000
H4	0.041	1.845	0.000
H5	1.051	-0.977	0.930
H6	1.051	-0.977	-0.930

	N1	C2	C3	H4	H5	H6
N1		1.2703	1.5933	2.2095	2.2910	2.2910
C2	1.2703		1.4588	1.0927	2.2277	2.2277
C3	1.5933	1.4588		2.4697	1.0948	1.0948
H4	2.2095	1.0927	2.4697		3.1385	3.1385
H5	2.2910	2.2277	1.0948	3.1385		1.8595
H6	2.2910	2.2277	1.0948	3.1385	1.8595

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	71.054	N1	C2	H4	138.348
N1	C3	C2	48.946	N1	C3	H5	115.677
N1	C3	H6	115.677	C2	N1	C3	60.000
C2	C3	N1	48.946	C2	C3	H5	120.804
C2	C3	H6	120.804	C3	C2	H4	150.597
H5	C3	H6	116.259

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

using model chemistry: BLYP/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	-0.205
2	C	0.042
3	C	-0.271
4	H	0.137
5	H	0.149
6	H	0.149

	x	y	z	Total
	1.828	1.237	0.000	2.207
CHELPG
AIM
ESP

	x	y	z
x	4.746	-0.470	0.000
y	-0.470	4.849	0.000
z	0.000	0.000	3.220

<r²>	34.178
(<r²>)^1/2	5.846

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

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

States and conformations

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