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	hartrees
Energy at 0K	-22.226667
Energy at 298.15K	-22.229805
HF Energy	-22.226667
Nuclear repulsion energy	33.688116

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3420	3121	0.19
2	A'	3265	2979	19.28
3	A'	1795	1638	27.54
4	A'	1626	1484	1.77
5	A'	1370	1251	18.54
6	A'	1165	1063	11.34
7	A'	1094	998	64.64
8	A'	705	643	17.59
9	A"	3378	3083	33.01
10	A"	1196	1091	1.73
11	A"	1048	956	0.28
12	A"	870	794	33.83

Atom	x (Å)	y (Å)	z (Å)
N1	-0.880	-0.158	0.000
C2	0.000	0.750	0.000
C3	0.667	-0.546	0.000
H4	0.062	1.816	0.000
H5	1.046	-0.968	0.913
H6	1.046	-0.968	-0.913

	N1	C2	C3	H4	H5	H6
N1		1.2637	1.5946	2.1869	2.2802	2.2802
C2	1.2637		1.4576	1.0683	2.2089	2.2089
C3	1.5946	1.4576		2.4389	1.0748	1.0748
H4	2.1869	1.0683	2.4389		3.0912	3.0912
H5	2.2802	2.2089	1.0748	3.0912		1.8258
H6	2.2802	2.2089	1.0748	3.0912	1.8258

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	71.338	N1	C2	H4	139.204
N1	C3	C2	48.662	N1	C3	H5	115.973
N1	C3	H6	115.973	C2	N1	C3	60.000
C2	C3	N1	48.662	C2	C3	H5	120.693
C2	C3	H6	120.693	C3	C2	H4	149.458
H5	C3	H6	116.286

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

using model chemistry: HF/CEP-121G

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	-0.113
2	C	-0.108
3	C	-0.298
4	H	0.195
5	H	0.162
6	H	0.162

	x	y	z	Total
	2.334	1.454	0.000	2.750
CHELPG
AIM
ESP

	x	y	z
x	4.310	-0.537	0.000
y	-0.537	4.523	0.000
z	0.000	0.000	2.682

<r²>	29.692
(<r²>)^1/2	5.449

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

using model chemistry: HF/CEP-121G

States and conformations

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