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	hartrees
Energy at 0K	-132.701304
Energy at 298.15K	-132.704367
HF Energy	-132.701304
Nuclear repulsion energy	63.680886

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3218	3106	4.11
2	A'	3095	2987	26.51
3	A'	1731	1670	9.15
4	A'	1517	1464	0.11
5	A'	1321	1275	7.89
6	A'	1050	1013	1.92
7	A'	1003	968	46.32
8	A'	720	695	13.27
9	A"	3184	3072	26.00
10	A"	1116	1077	1.98
11	A"	989	954	0.06
12	A"	814	785	12.02

Atom	x (Å)	y (Å)	z (Å)
N1	-0.866	-0.169	0.000
C2	0.000	0.745	0.000
C3	0.656	-0.533	0.000
H4	0.039	1.827	0.000
H5	1.043	-0.959	0.922
H6	1.043	-0.959	-0.922

	N1	C2	C3	H4	H5	H6
N1		1.2590	1.5640	2.1919	2.2624	2.2624
C2	1.2590		1.4360	1.0829	2.2007	2.2007
C3	1.5640	1.4360		2.4391	1.0875	1.0875
H4	2.1919	1.0829	2.4391		3.1021	3.1021
H5	2.2624	2.2007	1.0875	3.1021		1.8442
H6	2.2624	2.2007	1.0875	3.1021	1.8442

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.597	N1	C2	H4	138.631
N1	C3	C2	49.403	N1	C3	H5	115.975
N1	C3	H6	115.975	C2	N1	C3	60.000
C2	C3	N1	49.403	C2	C3	H5	120.784
C2	C3	H6	120.784	C3	C2	H4	150.772
H5	C3	H6	115.971

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

using model chemistry: TPSSh/6-31G(2df,p)

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	-0.158
2	C	-0.004
3	C	-0.301
4	H	0.176
5	H	0.144
6	H	0.144

	x	y	z	Total
	1.681	1.243	0.000	2.090
CHELPG
AIM
ESP

	x	y	z
x	3.827	-0.521	0.000
y	-0.521	4.322	0.000
z	0.000	0.000	2.810

<r²>	33.045
(<r²>)^1/2	5.748

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

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

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