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	hartrees
Energy at 0K	-132.680155
Energy at 298.15K	-132.683125
HF Energy	-132.680155
Nuclear repulsion energy	63.154317

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3110	3103	5.21
2	A'	3026	3019	23.29
3	A'	1673	1668	8.12
4	A'	1472	1468	0.06
5	A'	1240	1237	10.18
6	A'	1010	1008	0.04
7	A'	953	951	57.50
8	A'	624	622	12.67
9	A"	3113	3105	21.39
10	A"	1084	1081	1.27
11	A"	944	942	0.19
12	A"	773	771	15.90

Atom	x (Å)	y (Å)	z (Å)
N1	-0.876	-0.158	0.000
C2	0.000	0.748	0.000
C3	0.666	-0.544	0.000
H4	0.045	1.836	0.000
H5	1.046	-0.976	0.927
H6	1.046	-0.976	-0.927

	N1	C2	C3	H4	H5	H6
N1		1.2604	1.5903	2.1971	2.2855	2.2855
C2	1.2604		1.4537	1.0895	2.2189	2.2189
C3	1.5903	1.4537		2.4603	1.0905	1.0905
H4	2.1971	1.0895	2.4603		3.1254	3.1254
H5	2.2855	2.2189	1.0905	3.1254		1.8534
H6	2.2855	2.2189	1.0905	3.1254	1.8534

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	71.333	N1	C2	H4	138.325
N1	C3	C2	48.667	N1	C3	H5	115.721
N1	C3	H6	115.721	C2	N1	C3	60.000
C2	C3	N1	48.667	C2	C3	H5	120.748
C2	C3	H6	120.748	C3	C2	H4	150.342
H5	C3	H6	116.379

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

using model chemistry: BLYP/TZVP

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	-0.152
2	C	0.005
3	C	-0.260
4	H	0.134
5	H	0.137
6	H	0.137

	x	y	z	Total
	1.762	1.218	0.000	2.142
CHELPG
AIM
ESP

	x	y	z
x	4.540	-0.542	0.000
y	-0.542	4.881	0.000
z	0.000	0.000	3.168

<r²>	33.922
(<r²>)^1/2	5.824

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

using model chemistry: BLYP/TZVP

States and conformations

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