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	hartrees
Energy at 0K	-132.579153
Energy at 298.15K	-132.582196
HF Energy	-132.425618
Nuclear repulsion energy	63.603688

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3231	3231	2.02
2	A'	3124	3124	21.00
3	A'	1703	1703	7.82
4	A'	1521	1521	0.10
5	A'	1307	1307	10.27
6	A'	1052	1052	0.08
7	A'	1001	1001	58.17
8	A'	674	674	11.47
9	A"	3217	3217	22.92
10	A"	1122	1122	1.55
11	A"	988	988	0.33
12	A"	802	802	16.77

Atom	x (Å)	y (Å)	z (Å)
N1	-0.868	-0.166	0.000
C2	0.000	0.745	0.000
C3	0.659	-0.536	0.000
H4	0.040	1.826	0.000
H5	1.039	-0.962	0.922
H6	1.039	-0.962	-0.922

	N1	C2	C3	H4	H5	H6
N1		1.2584	1.5714	2.1888	2.2628	2.2628
C2	1.2584		1.4406	1.0813	2.2008	2.2008
C3	1.5714	1.4406		2.4414	1.0842	1.0842
H4	2.1888	1.0813	2.4414		3.1016	3.1016
H5	2.2628	2.2008	1.0842	3.1016		1.8433
H6	2.2628	2.2008	1.0842	3.1016	1.8433

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.846	N1	C2	H4	138.495
N1	C3	C2	49.154	N1	C3	H5	115.663
N1	C3	H6	115.663	C2	N1	C3	60.000
C2	C3	N1	49.154	C2	C3	H5	120.656
C2	C3	H6	120.656	C3	C2	H4	150.659
H5	C3	H6	116.447

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

using model chemistry: B2PLYP/6-311G**

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	-0.212
2	C	0.040
3	C	-0.193
4	H	0.117
5	H	0.124
6	H	0.124

	x	y	z	Total
	1.756	1.266	0.000	2.165
CHELPG
AIM
ESP

	x	y	z
x	3.951	-0.522	0.000
y	-0.522	4.380	0.000
z	0.000	0.000	2.775

<r²>	33.377
(<r²>)^1/2	5.777

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

using model chemistry: B2PLYP/6-311G**

States and conformations

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