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	hartrees
Energy at 0K	-132.558541
Energy at 298.15K	-132.561603
HF Energy	-132.558541
Nuclear repulsion energy	63.974826

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3221	3091	4.28
2	A'	3110	2984	29.32
3	A'	1770	1698	9.69
4	A'	1524	1463	0.14
5	A'	1345	1291	7.93
6	A'	1048	1006	0.36
7	A'	1006	965	63.98
8	A'	721	692	16.37
9	A"	3198	3069	29.50
10	A"	1129	1083	1.24
11	A"	997	957	0.21
12	A"	797	765	16.65

Atom	x (Å)	y (Å)	z (Å)
N1	-0.861	-0.168	0.000
C2	0.000	0.741	0.000
C3	0.652	-0.530	0.000
H4	0.032	1.825	0.000
H5	1.039	-0.959	0.921
H6	1.039	-0.959	-0.921

	N1	C2	C3	H4	H5	H6
N1		1.2511	1.5555	2.1829	2.2546	2.2546
C2	1.2511		1.4278	1.0844	2.1946	2.1946
C3	1.5555	1.4278		2.4344	1.0872	1.0872
H4	2.1829	1.0844	2.4344		3.1000	3.1000
H5	2.2546	2.1946	1.0872	3.1000		1.8415
H6	2.2546	2.1946	1.0872	3.1000	1.8415

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.640	N1	C2	H4	138.231
N1	C3	C2	49.360	N1	C3	H5	115.982
N1	C3	H6	115.982	C2	N1	C3	60.000
C2	C3	N1	49.360	C2	C3	H5	120.927
C2	C3	H6	120.927	C3	C2	H4	151.129
H5	C3	H6	115.761

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

using model chemistry: HSEh1PBE/6-311G*

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	-0.207
2	C	-0.038
3	C	-0.436
4	H	0.224
5	H	0.228
6	H	0.228

	x	y	z	Total
	1.758	1.291	0.000	2.182
CHELPG
AIM
ESP

	x	y	z
x	3.909	-0.513	0.000
y	-0.513	4.335	0.000
z	0.000	0.000	2.753

<r²>	33.039
(<r²>)^1/2	5.748

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

using model chemistry: HSEh1PBE/6-311G*

States and conformations

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