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	hartrees
Energy at 0K	-132.601612
Energy at 298.15K	-132.604472
HF Energy	-132.601612
Nuclear repulsion energy	63.502494

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3374	3374	19.07
2	A'	3371	3371	0.39
3	A'	1825	1825	4.95
4	A'	1388	1388	14.07
5	A'	1110	1110	4.70
6	A'	925	925	28.99
7	A'	610	610	87.08
8	A"	3306	3306	21.50
9	A"	1188	1188	43.37
10	A"	993	993	13.49
11	A"	815	815	6.76
12	A"	644	644	5.60

Atom	x (Å)	y (Å)	z (Å)
N1	-0.036	0.892	0.000
C2	-0.036	-0.474	0.636
C3	-0.036	-0.474	-0.636
H4	0.932	1.224	0.000
H5	-0.125	-0.890	1.620
H6	-0.125	-0.890	-1.620

	N1	C2	C3	H4	H5	H6
N1		1.5060	1.5060	1.0236	2.4101	2.4101
C2	1.5060		1.2711	2.0554	1.0730	2.2958
C3	1.5060	1.2711		2.0554	2.2958	1.0730
H4	1.0236	2.0554	2.0554		2.8663	2.8663
H5	2.4101	1.0730	2.2958	2.8663		3.2408
H6	2.4101	2.2958	1.0730	2.8663	3.2408

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.039	N1	C2	H5	137.660
N1	C3	C2	65.039	N1	C3	H6	137.660
C2	N1	C3	49.921	C2	N1	H4	107.143
C2	C3	H6	156.612	C3	N1	H4	107.143
C3	C2	H5	156.612

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

using model chemistry: M06-2X/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	-0.375
2	C	-0.048
3	C	-0.048
4	H	0.205
5	H	0.133
6	H	0.133

	x	y	z	Total
	1.211	-1.663	0.000	2.057
CHELPG
AIM
ESP

	x	y	z
x	2.550	0.361	0.000
y	0.361	3.842	0.000
z	0.000	0.000	4.639

<r²>	33.214
(<r²>)^1/2	5.763