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	hartrees
Energy at 0K	-132.604437
Energy at 298.15K	-132.607454
HF Energy	-132.604437
Nuclear repulsion energy	63.452726

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3155	3155	7.44
2	A'	3040	3040	28.13
3	A'	1694	1694	7.32
4	A'	1479	1479	0.15
5	A'	1287	1287	7.63
6	A'	1019	1019	1.59
7	A'	970	970	44.13
8	A'	688	688	13.03
9	A"	3128	3128	28.51
10	A"	1095	1095	1.73
11	A"	964	964	0.08
12	A"	787	787	10.79

Atom	x (Å)	y (Å)	z (Å)
N1	-0.869	-0.170	0.000
C2	0.000	0.748	0.000
C3	0.658	-0.535	0.000
H4	0.039	1.834	0.000
H5	1.048	-0.962	0.926
H6	1.048	-0.962	-0.926

	N1	C2	C3	H4	H5	H6
N1		1.2633	1.5696	2.1998	2.2712	2.2712
C2	1.2633		1.4411	1.0873	2.2088	2.2088
C3	1.5696	1.4411		2.4483	1.0917	1.0917
H4	2.1998	1.0873	2.4483		3.1137	3.1137
H5	2.2712	2.2088	1.0917	3.1137		1.8512
H6	2.2712	2.2088	1.0917	3.1137	1.8512

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.609	N1	C2	H4	138.615
N1	C3	C2	49.391	N1	C3	H5	116.010
N1	C3	H6	116.010	C2	N1	C3	60.000
C2	C3	N1	49.391	C2	C3	H5	120.778
C2	C3	H6	120.778	C3	C2	H4	150.776
H5	C3	H6	115.958

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

using model chemistry: B97D3/6-31G(2df,p)

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	-0.143
2	C	0.003
3	C	-0.267
4	H	0.155
5	H	0.126
6	H	0.126

	x	y	z	Total
	1.632	1.218	0.000	2.036
CHELPG
AIM
ESP

	x	y	z
x	3.859	-0.531	0.000
y	-0.531	4.381	0.000
z	0.000	0.000	2.843

<r²>	33.219
(<r²>)^1/2	5.764

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

using model chemistry: B97D3/6-31G(2df,p)

States and conformations

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