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	hartrees
Energy at 0K	-131.875098
Energy at 298.15K	-131.877715
HF Energy	-131.875098
Nuclear repulsion energy	63.160293

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3292	3230	1.69
2	A'	3173	3113	45.27
3	A'	1786	1753	2.54
4	A'	1356	1331	12.56
5	A'	1080	1060	2.20
6	A'	877	861	23.94
7	A'	517	507	69.65
8	A"	3231	3170	12.06
9	A"	1153	1131	38.54
10	A"	919	902	14.72
11	A"	698	685	6.73
12	A"	515	506	5.49

Atom	x (Å)	y (Å)	z (Å)
N1	-0.035	0.891	0.000
C2	-0.035	-0.473	0.641
C3	-0.035	-0.473	-0.641
H4	0.950	1.230	0.000
H5	-0.141	-0.898	1.635
H6	-0.141	-0.898	-1.635

	N1	C2	C3	H4	H5	H6
N1		1.5064	1.5064	1.0420	2.4256	2.4256
C2	1.5064		1.2817	2.0690	1.0867	2.3179
C3	1.5064	1.2817		2.0690	2.3179	1.0867
H4	1.0420	2.0690	2.0690		2.8971	2.8971
H5	2.4256	1.0867	2.3179	2.8971		3.2705
H6	2.4256	2.3179	1.0867	2.8971	3.2705

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	64.824	N1	C2	H5	138.013
N1	C3	C2	64.824	N1	C3	H6	138.013
C2	N1	C3	50.352	C2	N1	H4	107.146
C2	C3	H6	156.221	C3	N1	H4	107.146
C3	C2	H5	156.221

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

using model chemistry: LSDA/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	-0.541
2	C	-0.069
3	C	-0.069
4	H	0.303
5	H	0.188
6	H	0.188

	x	y	z	Total
	1.241	-1.637	0.000	2.054
CHELPG
AIM
ESP

	x	y	z
x	2.300	0.457	0.000
y	0.457	3.603	0.000
z	0.000	0.000	4.528

<r²>	33.285
(<r²>)^1/2	5.769