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	hartrees
Energy at 0K	-132.565646
Energy at 298.15K	-132.568725
HF Energy	-132.565646
Nuclear repulsion energy	64.117777

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3219	3219	0.93
2	A'	3105	3105	23.30
3	A'	1764	1764	9.95
4	A'	1511	1511	0.39
5	A'	1340	1340	7.26
6	A'	1062	1062	0.10
7	A'	1011	1011	55.39
8	A'	728	728	16.27
9	A"	3192	3192	17.36
10	A"	1118	1118	1.69
11	A"	995	995	0.16
12	A"	816	816	17.58

Atom	x (Å)	y (Å)	z (Å)
N1	-0.859	-0.167	0.000
C2	0.000	0.739	0.000
C3	0.650	-0.529	0.000
H4	0.039	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		1.2486	1.5512	2.1812	2.2508	2.2508
C2	1.2486		1.4242	1.0824	2.1885	2.1885
C3	1.5512	1.4242		2.4274	1.0853	1.0853
H4	2.1812	1.0824	2.4274		3.0891	3.0891
H5	2.2508	2.1885	1.0853	3.0891		1.8393
H6	2.2508	2.1885	1.0853	3.0891	1.8393

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.604	N1	C2	H4	138.575
N1	C3	C2	49.396	N1	C3	H5	116.108
N1	C3	H6	116.108	C2	N1	C3	60.000
C2	C3	N1	49.396	C2	C3	H5	120.804
C2	C3	H6	120.804	C3	C2	H4	150.821
H5	C3	H6	115.845

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

using model chemistry: PBE1PBE/6-311+G(3df,2p)

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	-0.674
2	C	0.436
3	C	-0.176
4	H	0.187
5	H	0.114
6	H	0.114

	x	y	z	Total
	1.818	1.267	0.000	2.216
CHELPG
AIM
ESP

	x	y	z
x	4.639	-0.386	0.000
y	-0.386	4.717	0.000
z	0.000	0.000	3.418

<r²>	33.046
(<r²>)^1/2	5.749

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

using model chemistry: PBE1PBE/6-311+G(3df,2p)

States and conformations

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