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	hartrees
Energy at 0K	-132.594065
Energy at 298.15K	-132.596896
HF Energy	-132.594065
Nuclear repulsion energy	63.486597

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3372	3372	1.30
2	A'	3358	3358	25.12
3	A'	1825	1825	5.10
4	A'	1406	1406	15.10
5	A'	1116	1116	4.50
6	A'	921	921	29.11
7	A'	594	594	90.31
8	A"	3308	3308	14.05
9	A"	1201	1201	44.36
10	A"	983	983	13.20
11	A"	790	790	7.42
12	A"	639	639	6.21

Atom	x (Å)	y (Å)	z (Å)
N1	-0.035	0.891	0.000
C2	-0.035	-0.474	0.636
C3	-0.035	-0.474	-0.636
H4	0.931	1.232	0.000
H5	-0.133	-0.890	1.621
H6	-0.133	-0.890	-1.621

	N1	C2	C3	H4	H5	H6
N1		1.5055	1.5055	1.0243	2.4102	2.4102
C2	1.5055		1.2716	2.0607	1.0742	2.2972
C3	1.5055	1.2716		2.0607	2.2972	1.0742
H4	1.0243	2.0607	2.0607		2.8745	2.8745
H5	2.4102	1.0742	2.2972	2.8745		3.2426
H6	2.4102	2.2972	1.0742	2.8745	3.2426

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.018	N1	C2	H5	137.606
N1	C3	C2	65.018	N1	C3	H6	137.606
C2	N1	C3	49.963	C2	N1	H4	107.573
C2	C3	H6	156.551	C3	N1	H4	107.573
C3	C2	H5	156.551

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	-0.486
2	C	-0.146
3	C	-0.146
4	H	0.301
5	H	0.238
6	H	0.238

	x	y	z	Total
	1.246	-1.675	0.000	2.087
CHELPG
AIM
ESP

	x	y	z
x	2.493	0.367	0.000
y	0.367	3.795	0.000
z	0.000	0.000	4.584

<r²>	33.251
(<r²>)^1/2	5.766