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	hartrees
Energy at 0K	-132.561416
Energy at 298.15K	-132.564417
HF Energy	-132.561416
Nuclear repulsion energy	63.449931

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3121	3121	2.53
2	A'	3024	3024	22.74
3	A'	1685	1685	6.82
4	A'	1457	1457	0.20
5	A'	1271	1271	6.87
6	A'	1009	1009	0.38
7	A'	960	960	52.64
8	A'	673	673	13.87
9	A"	3111	3111	17.63
10	A"	1079	1079	1.49
11	A"	953	953	0.28
12	A"	775	775	17.72

Atom	x (Å)	y (Å)	z (Å)
N1	-0.869	-0.168	0.000
C2	0.000	0.747	0.000
C3	0.659	-0.536	0.000
H4	0.037	1.836	0.000
H5	1.046	-0.964	0.927
H6	1.046	-0.964	-0.927

	N1	C2	C3	H4	H5	H6
N1		1.2612	1.5713	2.1992	2.2713	2.2713
C2	1.2612		1.4415	1.0903	2.2088	2.2088
C3	1.5713	1.4415		2.4518	1.0922	1.0922
H4	2.1992	1.0903	2.4518		3.1171	3.1171
H5	2.2713	2.2088	1.0922	3.1171		1.8545
H6	2.2713	2.2088	1.0922	3.1171	1.8545

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.739	N1	C2	H4	138.424
N1	C3	C2	49.261	N1	C3	H5	115.852
N1	C3	H6	115.852	C2	N1	C3	60.000
C2	C3	N1	49.261	C2	C3	H5	120.706
C2	C3	H6	120.706	C3	C2	H4	150.838
H5	C3	H6	116.211

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

using model chemistry: PBEPBEultrafine/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	-0.615
2	C	0.378
3	C	-0.183
4	H	0.185
5	H	0.118
6	H	0.118

	x	y	z	Total
	1.744	1.219	0.000	2.128
CHELPG
AIM
ESP

	x	y	z
x	4.848	-0.406	0.000
y	-0.406	4.931	0.000
z	0.000	0.000	3.555

<r²>	33.617
(<r²>)^1/2	5.798

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

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

States and conformations

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