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	hartrees
Energy at 0K	-132.541702
Energy at 298.15K	-132.544785
HF Energy	-132.541702
Nuclear repulsion energy	63.994121

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3245	3108	1.93
2	A'	3113	2981	22.63
3	A'	1768	1694	9.07
4	A'	1513	1449	0.01
5	A'	1350	1293	7.20
6	A'	1060	1016	0.84
7	A'	1014	971	50.35
8	A'	741	710	15.01
9	A"	3203	3067	21.31
10	A"	1120	1073	1.75
11	A"	997	955	0.05
12	A"	824	789	11.66

Atom	x (Å)	y (Å)	z (Å)
N1	-0.860	-0.170	0.000
C2	0.000	0.741	0.000
C3	0.650	-0.529	0.000
H4	0.039	1.823	0.000
H5	1.043	-0.954	0.921
H6	1.043	-0.954	-0.921

	N1	C2	C3	H4	H5	H6
N1		1.2532	1.5519	2.1869	2.2552	2.2552
C2	1.2532		1.4262	1.0829	2.1928	2.1928
C3	1.5519	1.4262		2.4298	1.0880	1.0880
H4	2.1869	1.0829	2.4298		3.0931	3.0931
H5	2.2552	2.1928	1.0880	3.0931		1.8418
H6	2.2552	2.1928	1.0880	3.0931	1.8418

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.451	N1	C2	H4	138.713
N1	C3	C2	49.549	N1	C3	H5	116.254
N1	C3	H6	116.254	C2	N1	C3	60.000
C2	C3	N1	49.549	C2	C3	H5	120.834
C2	C3	H6	120.834	C3	C2	H4	150.836
H5	C3	H6	115.653

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

using model chemistry: HSEh1PBE/6-31G(2df,p)

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	-0.153
2	C	-0.014
3	C	-0.302
4	H	0.179
5	H	0.145
6	H	0.145

	x	y	z	Total
	1.700	1.273	0.000	2.124
CHELPG
AIM
ESP

	x	y	z
x	3.781	-0.505	0.000
y	-0.505	4.261	0.000
z	0.000	0.000	2.794

<r²>	32.845
(<r²>)^1/2	5.731

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

using model chemistry: HSEh1PBE/6-31G(2df,p)

States and conformations

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