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	hartrees
Energy at 0K	-132.509630
Energy at 298.15K	-132.512272
HF Energy	-132.509630
Nuclear repulsion energy	62.811273

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3270	3247	0.97
2	A'	3199	3177	33.09
3	A'	1743	1731	6.23
4	A'	1347	1337	12.03
5	A'	1029	1022	1.68
6	A'	860	854	23.62
7	A'	537	533	69.33
8	A"	3210	3188	9.35
9	A"	1128	1120	37.97
10	A"	929	923	18.40
11	A"	722	717	3.73
12	A"	502	499	3.59

Atom	x (Å)	y (Å)	z (Å)
N1	-0.037	0.907	0.000
C2	-0.037	-0.480	0.640
C3	-0.037	-0.480	-0.640
H4	0.947	1.229	0.000
H5	-0.119	-0.909	1.628
H6	-0.119	-0.909	-1.628

	N1	C2	C3	H4	H5	H6
N1		1.5274	1.5274	1.0354	2.4404	2.4404
C2	1.5274		1.2803	2.0735	1.0805	2.3103
C3	1.5274	1.2803		2.0735	2.3103	1.0805
H4	1.0354	2.0735	2.0735		2.8914	2.8914
H5	2.4404	1.0805	2.3103	2.8914		3.2570
H6	2.4404	2.3103	1.0805	2.8914	3.2570

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.223	N1	C2	H5	138.052
N1	C3	C2	65.223	N1	C3	H6	138.052
C2	N1	C3	49.555	C2	N1	H4	106.424
C2	C3	H6	156.162	C3	N1	H4	106.424
C3	C2	H5	156.162

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

using model chemistry: PBEPBE/cc-pVTZ

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	-0.243
2	C	-0.055
3	C	-0.055
4	H	0.123
5	H	0.115
6	H	0.115

	x	y	z	Total
	1.075	-1.543	0.000	1.880
CHELPG
AIM
ESP

	x	y	z
x	3.141	0.331	0.000
y	0.331	4.407	0.000
z	0.000	0.000	5.019

<r²>	33.783
(<r²>)^1/2	5.812