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	hartrees
Energy at 0K	-132.729375
Energy at 298.15K	-132.732421
HF Energy	-132.729375
Nuclear repulsion energy	63.862305

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3191	3084	3.20
2	A'	3094	2991	24.53
3	A'	1743	1685	10.48
4	A'	1510	1460	0.06
5	A'	1303	1259	10.36
6	A'	1052	1017	0.10
7	A'	994	961	54.29
8	A'	678	655	13.75
9	A"	3180	3074	20.43
10	A"	1115	1078	1.59
11	A"	982	950	0.18
12	A"	807	780	15.93

Atom	x (Å)	y (Å)	z (Å)
N1	-0.865	-0.160	0.000
C2	0.000	0.740	0.000
C3	0.656	-0.536	0.000
H4	0.044	1.820	0.000
H5	1.039	-0.962	0.920
H6	1.039	-0.962	-0.920

	N1	C2	C3	H4	H5	H6
N1		1.2483	1.5675	2.1789	2.2616	2.2616
C2	1.2483		1.4348	1.0813	2.1954	2.1954
C3	1.5675	1.4348		2.4345	1.0832	1.0832
H4	2.1789	1.0813	2.4345		3.0941	3.0941
H5	2.2616	2.1954	1.0832	3.0941		1.8394
H6	2.2616	2.1954	1.0832	3.0941	1.8394

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	71.106	N1	C2	H4	138.443
N1	C3	C2	48.894	N1	C3	H5	115.929
N1	C3	H6	115.929	C2	N1	C3	60.000
C2	C3	N1	48.894	C2	C3	H5	120.721
C2	C3	H6	120.721	C3	C2	H4	150.451
H5	C3	H6	116.221

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

using model chemistry: B3LYP/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	-0.138
2	C	-0.032
3	C	-0.155
4	H	0.117
5	H	0.104
6	H	0.104

	x	y	z	Total
	1.784	1.253	0.000	2.180
CHELPG
AIM
ESP

	x	y	z
x	4.243	-0.507	0.000
y	-0.507	4.611	0.000
z	0.000	0.000	3.119

<r²>	33.241
(<r²>)^1/2	5.765

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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