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	hartrees
Energy at 0K	-132.642630
Energy at 298.15K	-132.645421
HF Energy	-132.642630
Nuclear repulsion energy	63.608121

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3374	3374	19.31
2	A'	3373	3373	0.55
3	A'	1811	1811	8.26
4	A'	1384	1384	13.23
5	A'	1089	1089	6.28
6	A'	913	913	28.72
7	A'	582	582	81.23
8	A"	3311	3311	16.57
9	A"	1174	1174	40.43
10	A"	986	986	16.73
11	A"	787	787	6.41
12	A"	590	590	4.82

Atom	x (Å)	y (Å)	z (Å)
N1	-0.036	0.890	0.000
C2	-0.036	-0.473	0.634
C3	-0.036	-0.473	-0.634
H4	0.927	1.232	0.000
H5	-0.123	-0.893	1.616
H6	-0.123	-0.893	-1.616

	N1	C2	C3	H4	H5	H6
N1		1.5034	1.5034	1.0213	2.4084	2.4084
C2	1.5034		1.2681	2.0579	1.0718	2.2907
C3	1.5034	1.2681		2.0579	2.2907	1.0718
H4	1.0213	2.0579	2.0579		2.8689	2.8689
H5	2.4084	1.0718	2.2907	2.8689		3.2322
H6	2.4084	2.2907	1.0718	2.8689	3.2322

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.056	N1	C2	H5	137.898
N1	C3	C2	65.056	N1	C3	H6	137.898
C2	N1	C3	49.887	C2	N1	H4	107.658
C2	C3	H6	156.388	C3	N1	H4	107.658
C3	C2	H5	156.388

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

using model chemistry: mPW1PW91/Def2TZVPP

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	-0.346
2	C	-0.086
3	C	-0.086
4	H	0.147
5	H	0.185
6	H	0.185

	x	y	z	Total
	1.120	-1.587	0.000	1.943
CHELPG
AIM
ESP

	x	y	z
x	3.215	0.275	0.000
y	0.275	4.393	0.000
z	0.000	0.000	4.947

<r²>	33.173
(<r²>)^1/2	5.760