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	hartrees
Energy at 0K	-131.783381
Energy at 298.15K	-131.786383
HF Energy	-131.783381
Nuclear repulsion energy	64.171830

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3612	3260	27.43
2	A'	3545	3200	1.82
3	A'	1954	1764	6.42
4	A'	1485	1340	21.02
5	A'	1194	1078	14.58
6	A'	1008	910	27.91
7	A'	690	623	90.22
8	A"	3477	3138	16.52
9	A"	1275	1151	50.32
10	A"	1110	1002	14.58
11	A"	892	806	8.96
12	A"	712	643	6.43

Atom	x (Å)	y (Å)	z (Å)
N1	-0.036	0.881	0.000
C2	-0.036	-0.470	0.628
C3	-0.036	-0.470	-0.628
H4	0.907	1.239	0.000
H5	-0.111	-0.882	1.607
H6	-0.111	-0.882	-1.607

	N1	C2	C3	H4	H5	H6
N1		1.4899	1.4899	1.0089	2.3864	2.3864
C2	1.4899		1.2559	2.0508	1.0645	2.2735
C3	1.4899	1.2559		2.0508	2.2735	1.0645
H4	1.0089	2.0508	2.0508		2.8490	2.8490
H5	2.3864	1.0645	2.2735	2.8490		3.2134
H6	2.3864	2.2735	1.0645	2.8490	3.2134

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.072	N1	C2	H5	137.593
N1	C3	C2	65.072	N1	C3	H6	137.593
C2	N1	C3	49.856	C2	N1	H4	108.792
C2	C3	H6	156.849	C3	N1	H4	108.792
C3	C2	H5	156.849

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	-0.567
2	C	-0.032
3	C	-0.032
4	H	0.257
5	H	0.187
6	H	0.187

	x	y	z	Total
	1.329	-1.863	0.000	2.288
CHELPG
AIM
ESP

	x	y	z
x	2.118	0.386	0.000
y	0.386	3.525	0.000
z	0.000	0.000	4.479

<r²>	32.704
(<r²>)^1/2	5.719