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	hartrees
Energy at 0K	-231.254164
Energy at 298.15K	-231.258732
HF Energy	-231.254164
Nuclear repulsion energy	193.282721

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3138	3086	11.08
2	A₁	3124	3073	6.08
3	A₁	3104	3053	1.95
4	A₁	1549	1524	0.73
5	A₁	1442	1419	5.98
6	A₁	1153	1134	0.19
7	A₁	1036	1019	7.76
8	A₁	1004	987	0.19
9	A₁	952	936	1.70
10	A₁	598	588	2.14
11	A₂	913	898	0.00
12	A₂	781	768	0.00
13	A₂	384	378	0.00
14	B₁	943	927	0.21
15	B₁	853	839	0.26
16	B₁	694	682	61.71
17	B₁	650	639	10.82
18	B₁	413	406	4.22
19	B₂	3126	3074	26.73
20	B₂	3110	3059	5.91
21	B₂	1609	1583	1.55
22	B₂	1438	1415	4.91
23	B₂	1348	1326	1.06
24	B₂	1277	1256	0.05
25	B₂	1153	1134	0.27
26	B₂	1057	1040	3.44
27	B₂	577	568	0.56

Atom	y (Å)	z (Å)
C1	0.000	1.405
C2	1.231	0.776
C3	-1.231	0.776
C4	1.219	-0.636
C5	-1.219	-0.636
C6	0.000	-1.330
H7	2.176	1.330
H8	-2.176	1.330
H9	2.168	-1.185
H10	-2.168	-1.185
H11	0.000	-2.425

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11
C1		1.3829	1.3829	2.3775	2.3775	2.7356	2.1773	2.1773	3.3780	3.3780	3.8304
C2	1.3829		2.4626	1.4115	2.8282	2.4397	1.0954	3.4521	2.1733	3.9243	3.4296
C3	1.3829	2.4626		2.8282	1.4115	2.4397	3.4521	1.0954	3.9243	2.1733	3.4296
C4	2.3775	1.4115	2.8282		2.4390	1.4035	2.1862	3.9235	1.0961	3.4317	2.1655
C5	2.3775	2.8282	1.4115	2.4390		1.4035	3.9235	2.1862	3.4317	1.0961	2.1655
C6	2.7356	2.4397	2.4397	1.4035	1.4035		3.4371	3.4371	2.1727	2.1727	1.0948
H7	2.1773	1.0954	3.4521	2.1862	3.9235	3.4371		4.3521	2.5155	5.0197	4.3402
H8	2.1773	3.4521	1.0954	3.9235	2.1862	3.4371	4.3521		5.0197	2.5155	4.3402
H9	3.3780	2.1733	3.9243	1.0961	3.4317	2.1727	2.5155	5.0197		4.3357	2.4973
H10	3.3780	3.9243	2.1733	3.4317	1.0961	2.1727	5.0197	2.5155	4.3357		2.4973
H11	3.8304	3.4296	3.4296	2.1655	2.1655	1.0948	4.3402	4.3402	2.4973	2.4973

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.599	C1	C2	H7	122.518
C1	C3	C5	116.599	C1	C3	H8	122.518
C2	C1	C3	125.844	C2	C4	C6	120.147
C2	C4	H9	119.619	C3	C5	C6	120.147
C3	C5	H10	119.619	C4	C2	H7	120.883
C4	C6	C5	120.665	C4	C6	H11	119.667
C5	C3	H8	120.883	C5	C6	H11	119.667
C6	C4	H9	120.234	C6	C5	H10	120.234

All results from a given calculation for C₆H₅ (phenyl)

using model chemistry: PBEPBEultrafine/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	C	0.026
2	C	-0.183
3	C	-0.183
4	C	-0.132
5	C	-0.132
6	C	-0.136
7	H	0.155
8	H	0.155
9	H	0.143
10	H	0.143
11	H	0.143

	x	y	z
x	3.180	0.000	0.000
y	0.000	10.952	0.004
z	0.000	0.004	9.941

<r²>	122.544
(<r²>)^1/2	11.070

All results from a given calculation for C6H5 (phenyl)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for C₆H₅ (phenyl)