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	hartrees
Energy at 0K	-132.671357
Energy at 298.15K	-132.674089
HF Energy	-132.671357
Nuclear repulsion energy	63.222807

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3351	3228	2.00
2	A'	3306	3185	26.30
3	A'	1796	1730	9.05
4	A'	1359	1309	10.64
5	A'	1058	1019	2.02
6	A'	887	855	28.52
7	A'	578	557	92.67
8	A"	3291	3170	16.06
9	A"	1156	1114	43.69
10	A"	981	945	15.72
11	A"	774	745	8.95
12	A"	528	508	5.05

Atom	x (Å)	y (Å)	z (Å)
N1	-0.035	0.901	0.000
C2	-0.035	-0.479	0.635
C3	-0.035	-0.479	-0.635
H4	0.933	1.238	0.000
H5	-0.131	-0.902	1.616
H6	-0.131	-0.902	-1.616

	N1	C2	C3	H4	H5	H6
N1		1.5188	1.5188	1.0256	2.4230	2.4230
C2	1.5188		1.2700	2.0710	1.0727	2.2925
C3	1.5188	1.2700		2.0710	2.2925	1.0727
H4	1.0256	2.0710	2.0710		2.8852	2.8852
H5	2.4230	1.0727	2.2925	2.8852		3.2322
H6	2.4230	2.2925	1.0727	2.8852	3.2322

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.286	N1	C2	H5	137.787
N1	C3	C2	65.286	N1	C3	H6	137.787
C2	N1	C3	49.427	C2	N1	H4	107.378
C2	C3	H6	156.149	C3	N1	H4	107.378
C3	C2	H5	156.149

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

using model chemistry: B3LYPultrafine/TZVP

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	-0.085
3	C	-0.085
4	H	0.198
5	H	0.159
6	H	0.159

	x	y	z	Total
	1.234	-1.720	0.000	2.117
CHELPG
AIM
ESP

	x	y	z
x	3.025	0.341	0.000
y	0.341	4.293	0.000
z	0.000	0.000	4.926

<r²>	33.627
(<r²>)^1/2	5.799