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	hartrees
Energy at 0K	-131.767632
Energy at 298.15K	-131.770761
HF Energy	-131.767632
Nuclear repulsion energy	63.369908

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3492	3144	0.20
2	A'	3327	2996	25.03
3	A'	1824	1643	28.55
4	A'	1644	1480	2.28
5	A'	1375	1238	19.98
6	A'	1182	1064	13.49
7	A'	1104	994	73.35
8	A'	702	632	13.62
9	A"	3438	3096	34.48
10	A"	1203	1083	1.49
11	A"	1050	945	0.28
12	A"	887	799	29.29

Atom	x (Å)	y (Å)	z (Å)
N1	-0.879	-0.153	0.000
C2	0.000	0.747	0.000
C3	0.666	-0.547	0.000
H4	0.071	1.809	0.000
H5	1.044	-0.969	0.910
H6	1.044	-0.969	-0.910

	N1	C2	C3	H4	H5	H6
N1		1.2583	1.5942	2.1801	2.2787	2.2787
C2	1.2583		1.4556	1.0643	2.2055	2.2055
C3	1.5942	1.4556		2.4303	1.0721	1.0721
H4	2.1801	1.0643	2.4303		3.0813	3.0813
H5	2.2787	2.2055	1.0721	3.0813		1.8199
H6	2.2787	2.2055	1.0721	3.0813	1.8199

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	71.529	N1	C2	H4	139.504
N1	C3	C2	48.471	N1	C3	H5	116.062
N1	C3	H6	116.062	C2	N1	C3	60.000
C2	C3	N1	48.471	C2	C3	H5	120.761
C2	C3	H6	120.761	C3	C2	H4	148.967
H5	C3	H6	116.165

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

using model chemistry: HF/SDD

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	-0.196
2	C	-0.086
3	C	-0.355
4	H	0.228
5	H	0.205
6	H	0.205

	x	y	z	Total
	2.396	1.406	0.000	2.778
CHELPG
AIM
ESP

	x	y	z
x	4.066	-0.524	0.000
y	-0.524	4.285	0.000
z	0.000	0.000	2.278

<r²>	33.860
(<r²>)^1/2	5.819

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

using model chemistry: HF/SDD

States and conformations

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