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	hartrees
Energy at 0K	-132.578379
Energy at 298.15K	-132.581455
HF Energy	-132.578379
Nuclear repulsion energy	64.095249

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3217	3092	1.80
2	A'	3107	2986	24.74
3	A'	1763	1695	9.77
4	A'	1510	1451	0.17
5	A'	1336	1284	8.30
6	A'	1058	1017	0.04
7	A'	1007	968	56.34
8	A'	722	694	15.48
9	A"	3193	3069	19.88
10	A"	1118	1074	1.55
11	A"	994	955	0.14
12	A"	815	783	16.36

Atom	x (Å)	y (Å)	z (Å)
N1	-0.860	-0.166	0.000
C2	0.000	0.739	0.000
C3	0.650	-0.530	0.000
H4	0.041	1.820	0.000
H5	1.039	-0.954	0.920
H6	1.039	-0.954	-0.920

	N1	C2	C3	H4	H5	H6
N1		1.2484	1.5530	2.1812	2.2520	2.2520
C2	1.2484		1.4253	1.0821	2.1888	2.1888
C3	1.5530	1.4253		2.4273	1.0849	1.0849
H4	2.1812	1.0821	2.4273		3.0882	3.0882
H5	2.2520	2.1888	1.0849	3.0882		1.8392
H6	2.2520	2.1888	1.0849	3.0882	1.8392

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.663	N1	C2	H4	138.651
N1	C3	C2	49.337	N1	C3	H5	116.105
N1	C3	H6	116.105	C2	N1	C3	60.000
C2	C3	N1	49.337	C2	C3	H5	120.774
C2	C3	H6	120.774	C3	C2	H4	150.685
H5	C3	H6	115.906

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

using model chemistry: HSEh1PBE/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	-0.132
2	C	-0.043
3	C	-0.152
4	H	0.120
5	H	0.103
6	H	0.103

	x	y	z	Total
	1.765	1.273	0.000	2.176
CHELPG
AIM
ESP

	x	y	z
x	4.195	-0.481	0.000
y	-0.481	4.557	0.000
z	0.000	0.000	3.106

<r²>	32.972
(<r²>)^1/2	5.742

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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