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	hartrees
Energy at 0K	-131.700224
Energy at 298.15K	-131.703217
HF Energy	-131.700224
Nuclear repulsion energy	63.193763

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3608	3257	17.56
2	A'	3600	3251	1.25
3	A'	1901	1716	5.98
4	A'	1465	1323	20.92
5	A'	1117	1009	2.01
6	A'	949	857	36.74
7	A'	748	675	145.33
8	A"	3531	3188	25.58
9	A"	1265	1142	54.85
10	A"	1130	1020	14.24
11	A"	950	858	15.02
12	A"	651	588	7.21

Atom	x (Å)	y (Å)	z (Å)
N1	-0.034	0.905	0.000
C2	-0.034	-0.484	0.634
C3	-0.034	-0.484	-0.634
H4	0.897	1.294	0.000
H5	-0.121	-0.909	1.599
H6	-0.121	-0.909	-1.599

	N1	C2	C3	H4	H5	H6
N1		1.5273	1.5273	1.0095	2.4202	2.4202
C2	1.5273		1.2682	2.1054	1.0582	2.2751
C3	1.5273	1.2682		2.1054	2.2751	1.0582
H4	1.0095	2.1054	2.1054		2.9067	2.9067
H5	2.4202	1.0582	2.2751	2.9067		3.1987
H6	2.4202	2.2751	1.0582	2.9067	3.1987

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.471	N1	C2	H5	138.074
N1	C3	C2	65.471	N1	C3	H6	138.074
C2	N1	C3	49.058	C2	N1	H4	110.517
C2	C3	H6	155.808	C3	N1	H4	110.517
C3	C2	H5	155.808

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

using model chemistry: HF/6-31G

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	-0.627
2	C	-0.091
3	C	-0.091
4	H	0.302
5	H	0.253
6	H	0.253

	x	y	z	Total
	1.572	-2.128	0.000	2.645
CHELPG
AIM
ESP

	x	y	z
x	1.936	0.417	0.000
y	0.417	3.644	0.000
z	0.000	0.000	4.447

<r²>	33.660
(<r²>)^1/2	5.802