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	hartrees
Energy at 0K	-132.630232
Energy at 298.15K	-132.633198
HF Energy	-132.630232
Nuclear repulsion energy	62.926737

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3122	3097	9.57
2	A'	3034	3009	24.26
3	A'	1679	1665	7.34
4	A'	1491	1479	0.20
5	A'	1261	1251	8.20
6	A'	1007	999	0.93
7	A'	958	951	46.56
8	A'	646	641	11.59
9	A"	3116	3090	31.01
10	A"	1093	1084	1.06
11	A"	949	942	0.10
12	A"	759	753	10.73

Atom	x (Å)	y (Å)	z (Å)
N1	-0.878	-0.166	0.000
C2	0.000	0.753	0.000
C3	0.666	-0.542	0.000
H4	0.039	1.846	0.000
H5	1.054	-0.976	0.929
H6	1.054	-0.976	-0.929

	N1	C2	C3	H4	H5	H6
N1		1.2705	1.5889	2.2109	2.2913	2.2913
C2	1.2705		1.4561	1.0941	2.2275	2.2275
C3	1.5889	1.4561		2.4692	1.0963	1.0963
H4	2.2109	1.0941	2.4692		3.1396	3.1396
H5	2.2913	2.2275	1.0963	3.1396		1.8582
H6	2.2913	2.2275	1.0963	3.1396	1.8582

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.918	N1	C2	H4	138.340
N1	C3	C2	49.082	N1	C3	H5	115.934
N1	C3	H6	115.934	C2	N1	C3	60.000
C2	C3	N1	49.082	C2	C3	H5	120.909
C2	C3	H6	120.909	C3	C2	H4	150.742
H5	C3	H6	115.889

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

using model chemistry: BLYP/6-31G*

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	-0.293
2	C	0.110
3	C	-0.247
4	H	0.141
5	H	0.145
6	H	0.145

	x	y	z	Total
	1.659	1.201	0.000	2.048
CHELPG
AIM
ESP

	x	y	z
x	3.731	-0.575	0.000
y	-0.575	4.346	0.000
z	0.000	0.000	2.598

<r²>	33.721
(<r²>)^1/2	5.807

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

using model chemistry: BLYP/6-31G*

States and conformations

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