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	hartrees
Energy at 0K	-131.889005
Energy at 298.15K	-131.892190
HF Energy	-131.889005
Nuclear repulsion energy	64.822009

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3362	3061	1.33
2	A'	3234	2944	34.65
3	A'	1902	1732	27.45
4	A'	1641	1494	0.44
5	A'	1442	1313	13.86
6	A'	1181	1075	0.37
7	A'	1108	1009	59.02
8	A'	777	708	21.09
9	A"	3313	3016	27.02
10	A"	1207	1099	2.70
11	A"	1079	982	0.01
12	A"	901	820	16.86

Atom	x (Å)	y (Å)	z (Å)
N1	-0.852	-0.156	0.000
C2	0.000	0.728	0.000
C3	0.642	-0.528	0.000
H4	0.053	1.798	0.000
H5	1.029	-0.952	0.910
H6	1.029	-0.952	-0.910

	N1	C2	C3	H4	H5	H6
N1		1.2280	1.5403	2.1539	2.2363	2.2363
C2	1.2280		1.4103	1.0717	2.1698	2.1698
C3	1.5403	1.4103		2.3995	1.0755	1.0755
H4	2.1539	1.0717	2.3995		3.0567	3.0567
H5	2.2363	2.1698	1.0755	3.0567		1.8191
H6	2.2363	2.1698	1.0755	3.0567	1.8191

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	71.057	N1	C2	H4	138.870
N1	C3	C2	48.943	N1	C3	H5	116.370
N1	C3	H6	116.370	C2	N1	C3	60.000
C2	C3	N1	48.943	C2	C3	H5	120.991
C2	C3	H6	120.991	C3	C2	H4	150.073
H5	C3	H6	115.483

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

using model chemistry: HF/aug-cc-pVTZ

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	-0.435
2	C	-0.497
3	C	-0.384
4	H	0.539
5	H	0.388
6	H	0.388

	x	y	z	Total
	2.038	1.354	0.000	2.446
CHELPG
AIM
ESP

	x	y	z
x	4.544	-0.392	0.000
y	-0.392	4.600	0.000
z	0.000	0.000	3.310

<r²>	32.667
(<r²>)^1/2	5.715

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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