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	hartrees
Energy at 0K	-131.811720
Energy at 298.15K	-131.814728
HF Energy	-131.811720
Nuclear repulsion energy	64.179521

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3610	3279	18.78
2	A'	3522	3200	1.86
3	A'	1927	1750	8.52
4	A'	1479	1344	18.91
5	A'	1180	1072	13.92
6	A'	1002	911	34.54
7	A'	690	627	99.67
8	A"	3451	3136	20.24
9	A"	1269	1153	49.41
10	A"	1106	1005	14.44
11	A"	906	823	8.81
12	A"	705	640	8.50

Atom	x (Å)	y (Å)	z (Å)
N1	-0.036	0.883	0.000
C2	-0.036	-0.471	0.627
C3	-0.036	-0.471	-0.627
H4	0.907	1.234	0.000
H5	-0.111	-0.881	1.606
H6	-0.111	-0.881	-1.606

	N1	C2	C3	H4	H5	H6
N1		1.4915	1.4915	1.0067	2.3865	2.3865
C2	1.4915		1.2543	2.0467	1.0639	2.2715
C3	1.4915	1.2543		2.0467	2.2715	1.0639
H4	1.0067	2.0467	2.0467		2.8443	2.8443
H5	2.3865	1.0639	2.2715	2.8443		3.2114
H6	2.3865	2.2715	1.0639	2.8443	3.2114

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.135	N1	C2	H5	137.481
N1	C3	C2	65.135	N1	C3	H6	137.481
C2	N1	C3	49.730	C2	N1	H4	108.461
C2	C3	H6	156.891	C3	N1	H4	108.461
C3	C2	H5	156.891

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

using model chemistry: HF/6-311G**

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	-0.378
2	C	-0.016
3	C	-0.016
4	H	0.178
5	H	0.117
6	H	0.117

	x	y	z	Total
	1.264	-1.771	0.000	2.175
CHELPG
AIM
ESP

	x	y	z
x	2.450	0.338	0.000
y	0.338	3.721	0.000
z	0.000	0.000	4.627

<r²>	32.786
(<r²>)^1/2	5.726