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	hartrees
Energy at 0K	-130.905716
Energy at 298.15K	-130.908551
HF Energy	-130.905716
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3614	3614	19.62
2	A'	3358	3358	62.24
3	A'	1908	1908	0.48
4	A'	1519	1519	13.23
5	A'	1208	1208	1.00
6	A'	968	968	0.15
7	A'	657	657	39.81
8	A"	3528	3528	107.33
9	A"	1257	1257	26.83
10	A"	1081	1081	14.25
11	A"	859	859	0.97
12	A"	788	788	1.41

Atom	x (Å)	y (Å)	z (Å)
N1	-0.045	0.935	0.000
C2	-0.045	-0.486	0.646
C3	-0.045	-0.486	-0.646
H4	1.006	1.209	0.000
H5	-0.073	-0.965	1.626
H6	-0.073	-0.965	-1.626

	N1	C2	C3	H4	H5	H6
N1		1.5610	1.5610	1.0868	2.5008	2.5008
C2	1.5610		1.2928	2.0963	1.0907	2.3224
C3	1.5610	1.2928		2.0963	2.3224	1.0907
H4	1.0868	2.0963	2.0963		2.9207	2.9207
H5	2.5008	1.0907	2.3224	2.9207		3.2519
H6	2.5008	2.3224	1.0907	2.9207	3.2519

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.538	N1	C2	H5	140.495
N1	C3	C2	65.538	N1	C3	H6	140.495
C2	N1	C3	48.923	C2	N1	H4	103.233
C2	C3	H6	153.908	C3	N1	H4	103.233
C3	C2	H5	153.908

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

using model chemistry: wB97X-D/STO-3G

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	-0.248
2	C	-0.057
3	C	-0.057
4	H	0.130
5	H	0.116
6	H	0.116

	x	y	z	Total
	1.235	-1.536	0.000	1.971
CHELPG
AIM
ESP

	x	y	z
x	1.056	0.420	0.000
y	0.420	2.060	0.000
z	0.000	0.000	2.754

<r²>	33.745
(<r²>)^1/2	5.809