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	hartrees
Energy at 0K	-132.471974
Energy at 298.15K	-132.475018
HF Energy	-132.471974
Nuclear repulsion energy	63.003626

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3312	3168	0.90
2	A'	3176	3038	9.91
3	A'	1703	1629	6.49
4	A'	1544	1477	0.48
5	A'	1293	1237	11.66
6	A'	1081	1034	13.42
7	A'	1017	973	57.86
8	A'	669	640	8.71
9	A"	3278	3135	21.74
10	A"	1133	1084	0.87
11	A"	987	944	0.00
12	A"	814	778	26.32

Atom	x (Å)	y (Å)	z (Å)
N1	-0.879	-0.166	0.000
C2	0.000	0.754	0.000
C3	0.667	-0.543	0.000
H4	0.054	1.831	0.000
H5	1.050	-0.969	0.920
H6	1.050	-0.969	-0.920

	N1	C2	C3	H4	H5	H6
N1		1.2729	1.5915	2.2040	2.2833	2.2833
C2	1.2729		1.4585	1.0776	2.2177	2.2177
C3	1.5915	1.4585		2.4513	1.0840	1.0840
H4	2.2040	1.0776	2.4513		3.1105	3.1105
H5	2.2833	2.2177	1.0840	3.1105		1.8407
H6	2.2833	2.2177	1.0840	3.1105	1.8407

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.906	N1	C2	H4	139.176
N1	C3	C2	49.094	N1	C3	H5	115.864
N1	C3	H6	115.864	C2	N1	C3	60.000
C2	C3	N1	49.094	C2	C3	H5	120.729
C2	C3	H6	120.729	C3	C2	H4	149.918
H5	C3	H6	116.207

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

using model chemistry: HSEh1PBE/6-31G

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	-0.305
2	C	0.054
3	C	-0.329
4	H	0.202
5	H	0.189
6	H	0.189

	x	y	z	Total
	1.966	1.334	0.000	2.376
CHELPG
AIM
ESP

	x	y	z
x	3.779	-0.549	0.000
y	-0.549	4.193	0.000
z	0.000	0.000	2.429

<r²>	33.757
(<r²>)^1/2	5.810

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

using model chemistry: HSEh1PBE/6-31G

States and conformations

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