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	hartrees
Energy at 0K	-131.962759
Energy at 298.15K	-131.965760
HF Energy	-131.962759
Nuclear repulsion energy	63.834107

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3120	3090	1.76
2	A'	3023	2994	20.05
3	A'	1725	1708	5.57
4	A'	1457	1443	0.73
5	A'	1308	1296	6.55
6	A'	998	989	0.21
7	A'	960	951	71.36
8	A'	693	686	16.73
9	A"	3112	3082	18.30
10	A"	1087	1076	0.77
11	A"	962	953	0.41
12	A"	758	751	17.56

Atom	x (Å)	y (Å)	z (Å)
N1	-0.860	-0.171	0.000
C2	0.000	0.742	0.000
C3	0.652	-0.529	0.000
H4	0.023	1.836	0.000
H5	1.042	-0.960	0.929
H6	1.042	-0.960	-0.929

	N1	C2	C3	H4	H5	H6
N1		1.2540	1.5544	2.1920	2.2597	2.2597
C2	1.2540		1.4281	1.0942	2.2013	2.2013
C3	1.5544	1.4281		2.4467	1.0958	1.0958
H4	2.1920	1.0942	2.4467		3.1176	3.1176
H5	2.2597	2.2013	1.0958	3.1176		1.8572
H6	2.2597	2.2013	1.0958	3.1176	1.8572

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.498	N1	C2	H4	137.869
N1	C3	C2	49.502	N1	C3	H5	115.920
N1	C3	H6	115.920	C2	N1	C3	60.000
C2	C3	N1	49.502	C2	C3	H5	120.863
C2	C3	H6	120.863	C3	C2	H4	151.632
H5	C3	H6	115.867

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

using model chemistry: SVWN/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	-0.180
2	C	-0.059
3	C	-0.485
4	H	0.235
5	H	0.245
6	H	0.245

	x	y	z	Total
	1.712	1.273	0.000	2.133
CHELPG
AIM
ESP

	x	y	z
x	3.938	-0.540	0.000
y	-0.540	4.415	0.000
z	0.000	0.000	2.840

<r²>	33.204
(<r²>)^1/2	5.762

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

using model chemistry: SVWN/6-311G*

States and conformations

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