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	hartrees
Energy at 0K	-131.772404
Energy at 298.15K	-131.775423
HF Energy	-131.772404
Nuclear repulsion energy	62.682688

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3280	3149	1.07
2	A'	3174	3046	5.96
3	A'	1649	1582	3.62
4	A'	1528	1467	0.69
5	A'	1223	1174	16.49
6	A'	1043	1001	14.14
7	A'	981	942	63.90
8	A'	661	635	4.86
9	A"	3280	3148	13.07
10	A"	1116	1071	1.32
11	A"	976	937	0.02
12	A"	823	790	29.29

Atom	x (Å)	y (Å)	z (Å)
N1	-0.888	-0.156	0.000
C2	0.000	0.755	0.000
C3	0.676	-0.553	0.000
H4	0.071	1.829	0.000
H5	1.044	-0.974	0.927
H6	1.044	-0.974	-0.927

	N1	C2	C3	H4	H5	H6
N1		1.2720	1.6136	2.2042	2.2938	2.2938
C2	1.2720		1.4728	1.0761	2.2224	2.2224
C3	1.6136	1.4728		2.4577	1.0827	1.0827
H4	2.2042	1.0761	2.4577		3.1081	3.1081
H5	2.2938	2.2224	1.0827	3.1081		1.8547
H6	2.2938	2.2224	1.0827	3.1081	1.8547

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	71.586	N1	C2	H4	139.536
N1	C3	C2	48.414	N1	C3	H5	115.167
N1	C3	H6	115.167	C2	N1	C3	60.000
C2	C3	N1	48.414	C2	C3	H5	120.064
C2	C3	H6	120.064	C3	C2	H4	148.878
H5	C3	H6	117.861

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

using model chemistry: HSEh1PBE/3-21G*

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	-0.359
2	C	0.035
3	C	-0.401
4	H	0.242
5	H	0.241
6	H	0.241

	x	y	z	Total
	1.864	1.260	0.000	2.250
CHELPG
AIM
ESP

	x	y	z
x	3.401	-0.616	0.000
y	-0.616	3.977	0.000
z	0.000	0.000	2.244

<r²>	33.993
(<r²>)^1/2	5.830

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

using model chemistry: HSEh1PBE/3-21G*

States and conformations

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