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	hartrees
Energy at 0K	-132.468969
Energy at 298.15K	-132.471615
HF Energy	-132.468969
Nuclear repulsion energy	62.707056

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3294	3260	0.69
2	A'	3188	3156	38.38
3	A'	1752	1734	4.38
4	A'	1357	1343	9.75
5	A'	1043	1033	1.01
6	A'	870	861	18.41
7	A'	554	549	58.68
8	A"	3231	3198	8.86
9	A"	1133	1121	34.13
10	A"	913	904	17.07
11	A"	695	688	2.63
12	A"	517	512	1.92

Atom	x (Å)	y (Å)	z (Å)
N1	-0.039	0.907	0.000
C2	-0.039	-0.481	0.642
C3	-0.039	-0.481	-0.642
H4	0.951	1.225	0.000
H5	-0.108	-0.905	1.634
H6	-0.108	-0.905	-1.634

	N1	C2	C3	H4	H5	H6
N1		1.5293	1.5293	1.0391	2.4416	2.4416
C2	1.5293		1.2838	2.0734	1.0817	2.3166
C3	1.5293	1.2838		2.0734	2.3166	1.0817
H4	1.0391	2.0734	2.0734		2.8857	2.8857
H5	2.4416	1.0817	2.3166	2.8857		3.2690
H6	2.4416	2.3166	1.0817	2.8857	3.2690

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.183	N1	C2	H5	137.837
N1	C3	C2	65.183	N1	C3	H6	137.837
C2	N1	C3	49.635	C2	N1	H4	106.081
C2	C3	H6	156.578	C3	N1	H4	106.081
C3	C2	H5	156.578

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

using model chemistry: PBEPBEultrafine/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	-0.370
2	C	-0.089
3	C	-0.089
4	H	0.220
5	H	0.164
6	H	0.164

	x	y	z	Total
	1.092	-1.547	0.000	1.893
CHELPG
AIM
ESP

	x	y	z
x	2.600	0.390	0.000
y	0.390	3.917	0.000
z	0.000	0.000	4.658

<r²>	33.583
(<r²>)^1/2	5.795