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	hartrees
Energy at 0K	-132.509634
Energy at 298.15K	-132.512277
HF Energy	-132.509634
Nuclear repulsion energy	62.811240

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3269	3246	0.98
2	A'	3200	3178	33.09
3	A'	1744	1732	6.24
4	A'	1347	1337	12.05
5	A'	1030	1022	1.67
6	A'	860	854	23.61
7	A'	537	534	69.34
8	A"	3209	3187	9.35
9	A"	1128	1120	37.95
10	A"	929	923	18.42
11	A"	722	717	3.72
12	A"	502	499	3.61

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		1.5275	1.5275	1.0354	2.4404	2.4404
C2	1.5275		1.2803	2.0736	1.0805	2.3103
C3	1.5275	1.2803		2.0736	2.3103	1.0805
H4	1.0354	2.0736	2.0736		2.8914	2.8914
H5	2.4404	1.0805	2.3103	2.8914		3.2569
H6	2.4404	2.3103	1.0805	2.8914	3.2569

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.223	N1	C2	H5	138.054
N1	C3	C2	65.223	N1	C3	H6	138.054
C2	N1	C3	49.554	C2	N1	H4	106.429
C2	C3	H6	156.161	C3	N1	H4	106.429
C3	C2	H5	156.161

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

using model chemistry: PBEPBEultrafine/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