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	hartrees
Energy at 0K	-132.628765
Energy at 298.15K	-132.631479
HF Energy	-132.628765
Nuclear repulsion energy	62.796216

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3347	3246	1.20
2	A'	3247	3150	41.03
3	A'	1797	1743	5.10
4	A'	1373	1332	10.07
5	A'	1059	1028	1.64
6	A'	882	856	20.05
7	A'	565	548	61.75
8	A"	3284	3185	12.57
9	A"	1155	1120	35.70
10	A"	955	927	16.82
11	A"	756	733	3.26
12	A"	533	517	3.93

Atom	x (Å)	y (Å)	z (Å)
N1	-0.038	0.906	0.000
C2	-0.038	-0.479	0.641
C3	-0.038	-0.479	-0.641
H4	0.948	1.224	0.000
H5	-0.110	-0.908	1.633
H6	-0.110	-0.908	-1.633

	N1	C2	C3	H4	H5	H6
N1		1.5264	1.5264	1.0360	2.4418	2.4418
C2	1.5264		1.2817	2.0700	1.0831	2.3149
C3	1.5264	1.2817		2.0700	2.3149	1.0831
H4	1.0360	2.0700	2.0700		2.8864	2.8864
H5	2.4418	1.0831	2.3149	2.8864		3.2659
H6	2.4418	2.3149	1.0831	2.8864	3.2659

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.176	N1	C2	H5	138.053
N1	C3	C2	65.176	N1	C3	H6	138.053
C2	N1	C3	49.648	C2	N1	H4	106.187
C2	C3	H6	156.345	C3	N1	H4	106.187
C3	C2	H5	156.345

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

using model chemistry: B3LYP/cc-pVDZ

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	-0.196
2	C	0.054
3	C	0.054
4	H	0.089
5	H	-0.001
6	H	-0.001

	x	y	z	Total
	1.144	-1.555	0.000	1.930
CHELPG
AIM
ESP

	x	y	z
x	2.420	0.414	0.000
y	0.414	3.763	0.000
z	0.000	0.000	4.695

<r²>	33.621
(<r²>)^1/2	5.798