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	hartrees
Energy at 0K	-131.857230
Energy at 298.15K	-131.860403
HF Energy	-131.857230
Nuclear repulsion energy	64.429265

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3377	3076	1.09
2	A'	3244	2954	34.82
3	A'	1900	1730	26.44
4	A'	1625	1480	0.57
5	A'	1442	1313	12.34
6	A'	1165	1061	0.22
7	A'	1102	1004	60.16
8	A'	769	700	21.21
9	A"	3330	3033	27.85
10	A"	1194	1087	2.60
11	A"	1065	970	0.01
12	A"	887	807	17.38

Atom	x (Å)	y (Å)	z (Å)
N1	-0.857	-0.160	0.000
C2	0.000	0.733	0.000
C3	0.646	-0.530	0.000
H4	0.051	1.811	0.000
H5	1.035	-0.956	0.916
H6	1.035	-0.956	-0.916

	N1	C2	C3	H4	H5	H6
N1		1.2371	1.5474	2.1692	2.2480	2.2480
C2	1.2371		1.4179	1.0790	2.1826	2.1826
C3	1.5474	1.4179		2.4146	1.0832	1.0832
H4	2.1692	1.0790	2.4146		3.0762	3.0762
H5	2.2480	2.1826	1.0832	3.0762		1.8328
H6	2.2480	2.1826	1.0832	3.0762	1.8328

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.924	N1	C2	H4	138.871
N1	C3	C2	49.076	N1	C3	H5	116.311
N1	C3	H6	116.311	C2	N1	C3	60.000
C2	C3	N1	49.076	C2	C3	H5	120.948
C2	C3	H6	120.948	C3	C2	H4	150.205
H5	C3	H6	115.559

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

using model chemistry: HF/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	-0.593
2	C	0.323
3	C	0.855
4	H	-0.140
5	H	-0.223
6	H	-0.223

	x	y	z	Total
	2.049	1.370	0.000	2.464
CHELPG
AIM
ESP

	x	y	z
x	4.587	-0.401	0.000
y	-0.401	4.646	0.000
z	0.000	0.000	3.320

<r²>	32.973
(<r²>)^1/2	5.742

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

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