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	hartrees
Energy at 0K	-132.647971
Energy at 298.15K	-132.651031
HF Energy	-132.647971
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3241	3103	1.02
2	A'	3116	2983	25.17
3	A'	1757	1682	11.00
4	A'	1511	1446	0.47
5	A'	1330	1273	7.58
6	A'	1056	1011	0.80
7	A'	1011	968	54.60
8	A'	706	676	16.02
9	A"	3210	3073	19.27
10	A"	1113	1066	1.65
11	A"	988	946	0.27
12	A"	790	757	18.73

Atom	x (Å)	y (Å)	z (Å)
N1	-0.866	-0.167	0.000
C2	0.000	0.744	0.000
C3	0.655	-0.534	0.000
H4	0.040	1.831	0.000
H5	1.045	-0.961	0.927
H6	1.045	-0.961	-0.927

	N1	C2	C3	H4	H5	H6
N1		1.2569	1.5651	2.1943	2.2676	2.2676
C2	1.2569		1.4360	1.0884	2.2040	2.2040
C3	1.5651	1.4360		2.4441	1.0922	1.0922
H4	2.1943	1.0884	2.4441		3.1091	3.1091
H5	2.2676	2.2040	1.0922	3.1091		1.8530
H6	2.2676	2.2040	1.0922	3.1091	1.8530

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.714	N1	C2	H4	138.550
N1	C3	C2	49.286	N1	C3	H5	116.020
N1	C3	H6	116.020	C2	N1	C3	60.000
C2	C3	N1	49.286	C2	C3	H5	120.720
C2	C3	H6	120.720	C3	C2	H4	150.737
H5	C3	H6	116.063

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

using model chemistry: wB97X-D/aug-cc-pVDZ

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	-0.399
2	C	0.411
3	C	0.893
4	H	-0.188
5	H	-0.359
6	H	-0.359

	x	y	z	Total
	1.874	1.290	0.000	2.275
CHELPG
AIM
ESP

	x	y	z
x	4.794	-0.406	0.000
y	-0.406	4.852	0.000
z	0.000	0.000	3.507

<r²>	33.382
(<r²>)^1/2	5.778

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

using model chemistry: wB97X-D/aug-cc-pVDZ

States and conformations

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