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	hartrees
Energy at 0K	-132.682112
Energy at 298.15K	-132.684870
HF Energy	-132.682112
Nuclear repulsion energy	63.239557

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3341	3341	1.47
2	A'	3298	3298	20.49
3	A'	1780	1780	10.33
4	A'	1365	1365	11.52
5	A'	1065	1065	4.61
6	A'	896	896	26.88
7	A'	580	580	80.81
8	A"	3280	3280	12.34
9	A"	1156	1156	40.60
10	A"	974	974	17.83
11	A"	765	765	4.65
12	A"	565	565	3.48

Atom	x (Å)	y (Å)	z (Å)
N1	-0.037	0.899	0.000
C2	-0.037	-0.478	0.636
C3	-0.037	-0.478	-0.636
H4	0.933	1.237	0.000
H5	-0.116	-0.898	1.620
H6	-0.116	-0.898	-1.620

	N1	C2	C3	H4	H5	H6
N1		1.5164	1.5164	1.0270	2.4206	2.4206
C2	1.5164		1.2721	2.0699	1.0730	2.2964
C3	1.5164	1.2721		2.0699	2.2964	1.0730
H4	1.0270	2.0699	2.0699		2.8780	2.8780
H5	2.4206	1.0730	2.2964	2.8780		3.2403
H6	2.4206	2.2964	1.0730	2.8780	3.2403

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.200	N1	C2	H5	137.744
N1	C3	C2	65.200	N1	C3	H6	137.744
C2	N1	C3	49.600	C2	N1	H4	107.384
C2	C3	H6	156.514	C3	N1	H4	107.384
C3	C2	H5	156.514

All results from a given calculation for CHNHCH (1H-Azirine)

using model chemistry: TPSSh/6-311+G(3df,2p)

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	-0.660
2	C	0.103
3	C	0.103
4	H	0.147
5	H	0.154
6	H	0.154

	x	y	z	Total
	1.118	-1.593	0.000	1.946
CHELPG
AIM
ESP

	x	y	z
x	3.656	0.146	0.000
y	0.146	4.970	0.000
z	0.000	0.000	5.131

<r²>	33.554
(<r²>)^1/2	5.793