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	hartrees
Energy at 0K	-132.614542
Energy at 298.15K	-132.617586
HF Energy	-132.440779
Nuclear repulsion energy	63.760718

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3229	3098	1.79
2	A'	3127	3000	21.54
3	A'	1701	1631	8.60
4	A'	1519	1457	0.09
5	A'	1301	1248	10.17
6	A'	1054	1011	0.04
7	A'	1000	959	53.75
8	A'	672	645	11.79
9	A"	3218	3088	17.44
10	A"	1120	1075	1.52
11	A"	988	948	0.32
12	A"	801	768	16.58

Atom	x (Å)	y (Å)	z (Å)
N1	-0.866	-0.165	0.000
C2	0.000	0.743	0.000
C3	0.658	-0.535	0.000
H4	0.041	1.821	0.000
H5	1.037	-0.959	0.919
H6	1.037	-0.959	-0.919

	N1	C2	C3	H4	H5	H6
N1		1.2551	1.5679	2.1839	2.2574	2.2574
C2	1.2551		1.4372	1.0789	2.1947	2.1947
C3	1.5679	1.4372		2.4353	1.0811	1.0811
H4	2.1839	1.0789	2.4353		3.0927	3.0927
H5	2.2574	2.1947	1.0811	3.0927		1.8386
H6	2.2574	2.1947	1.0811	3.0927	1.8386

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.864	N1	C2	H4	138.558
N1	C3	C2	49.136	N1	C3	H5	115.678
N1	C3	H6	115.678	C2	N1	C3	60.000
C2	C3	N1	49.136	C2	C3	H5	120.614
C2	C3	H6	120.614	C3	C2	H4	150.578
H5	C3	H6	116.505

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

using model chemistry: B2PLYP/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	-0.058
3	C	-0.185
4	H	0.140
5	H	0.117
6	H	0.117

	x	y	z	Total
	1.783	1.252	0.000	2.179
CHELPG
AIM
ESP

	x	y	z
x	4.217	-0.497	0.000
y	-0.497	4.569	0.000
z	0.000	0.000	3.093

<r²>	33.294
(<r²>)^1/2	5.770

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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