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	hartrees
Energy at 0K	-132.613405
Energy at 298.15K	-132.616449
HF Energy	-132.439908
Nuclear repulsion energy	63.792907

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3228	3228	1.06
2	A'	3123	3123	20.37
3	A'	1701	1701	9.03
4	A'	1520	1520	0.27
5	A'	1303	1303	8.92
6	A'	1058	1058	0.09
7	A'	1002	1002	53.02
8	A'	674	674	12.74
9	A"	3215	3215	14.90
10	A"	1121	1121	1.64
11	A"	989	989	0.37
12	A"	802	802	17.58

Atom	x (Å)	y (Å)	z (Å)
N1	-0.865	-0.166	0.000
C2	0.000	0.743	0.000
C3	0.657	-0.534	0.000
H4	0.039	1.822	0.000
H5	1.036	-0.959	0.919
H6	1.036	-0.959	-0.919

	N1	C2	C3	H4	H5	H6
N1		1.2546	1.5663	2.1832	2.2561	2.2561
C2	1.2546		1.4360	1.0792	2.1944	2.1944
C3	1.5663	1.4360		2.4351	1.0814	1.0814
H4	2.1832	1.0792	2.4351		3.0935	3.0935
H5	2.2561	2.1944	1.0814	3.0935		1.8387
H6	2.2561	2.1944	1.0814	3.0935	1.8387

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.834	N1	C2	H4	138.482
N1	C3	C2	49.166	N1	C3	H5	115.665
N1	C3	H6	115.665	C2	N1	C3	60.000
C2	C3	N1	49.166	C2	C3	H5	120.654
C2	C3	H6	120.654	C3	C2	H4	150.684
H5	C3	H6	116.446

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

using model chemistry: B2PLYP/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	-0.611
2	C	0.331
3	C	-0.227
4	H	0.220
5	H	0.143
6	H	0.143

	x	y	z	Total
	1.850	1.246	0.000	2.230
CHELPG
AIM
ESP

	x	y	z
x	4.719	-0.395	0.000
y	-0.395	4.752	0.000
z	0.000	0.000	3.428

<r²>	33.386
(<r²>)^1/2	5.778

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

using model chemistry: B2PLYP/6-311+G(3df,2p)

States and conformations

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