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	hartrees
Energy at 0K	-231.488632
Energy at 298.15K	-231.493377
Nuclear repulsion energy	194.096154

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3212	3100	8.43
2	A₁	3199	3087	4.28
3	A₁	3179	3068	0.84
4	A₁	1598	1542	0.73
5	A₁	1468	1417	7.19
6	A₁	1165	1124	0.06
7	A₁	1052	1015	9.97
8	A₁	1029	993	0.60
9	A₁	976	942	1.25
10	A₁	610	588	1.62
11	A₂	967	933	0.00
12	A₂	816	787	0.00
13	A₂	398	384	0.00
14	B₁	997	962	0.18
15	B₁	892	861	0.35
16	B₁	719	694	58.62
17	B₁	674	651	17.29
18	B₁	424	409	5.13
19	B₂	3202	3090	16.98
20	B₂	3186	3074	3.75
21	B₂	1656	1598	1.94
22	B₂	1461	1410	5.46
23	B₂	1364	1317	0.59
24	B₂	1290	1245	0.02
25	B₂	1164	1124	0.13
26	B₂	1075	1038	4.82
27	B₂	592	571	0.61

Atom	y (Å)	z (Å)
C1	0.000	1.399
C2	1.227	0.771
C3	-1.227	0.771
C4	1.214	-0.632
C5	-1.214	-0.632
C6	0.000	-1.323
H7	2.168	1.327
H8	-2.168	1.327
H9	2.159	-1.182
H10	-2.159	-1.182
H11	0.000	-2.416

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11
C1		1.3785	1.3785	2.3665	2.3665	2.7226	2.1694	2.1694	3.3653	3.3653	3.8149
C2	1.3785		2.4544	1.4037	2.8160	2.4278	1.0927	3.4406	2.1645	3.9094	3.4153
C3	1.3785	2.4544		2.8160	1.4037	2.4278	3.4406	1.0927	3.9094	2.1645	3.4153
C4	2.3665	1.4037	2.8160		2.4282	1.3971	2.1790	3.9087	1.0934	3.4177	2.1575
C5	2.3665	2.8160	1.4037	2.4282		1.3971	3.9087	2.1790	3.4177	1.0934	2.1575
C6	2.7226	2.4278	2.4278	1.3971	1.3971		3.4242	3.4242	2.1637	2.1637	1.0923
H7	2.1694	1.0927	3.4406	2.1790	3.9087	3.4242		4.3364	2.5091	5.0021	4.3253
H8	2.1694	3.4406	1.0927	3.9087	2.1790	3.4242	4.3364		5.0021	2.5091	4.3253
H9	3.3653	2.1645	3.9094	1.0934	3.4177	2.1637	2.5091	5.0021		4.3181	2.4866
H10	3.3653	3.9094	2.1645	3.4177	1.0934	2.1637	5.0021	2.5091	4.3181		2.4866
H11	3.8149	3.4153	3.4153	2.1575	2.1575	1.0923	4.3253	4.3253	2.4866	2.4866

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.555	C1	C2	H7	122.357
C1	C3	C5	116.555	C1	C3	H8	122.357
C2	C1	C3	125.818	C2	C4	C6	120.191
C2	C4	H9	119.667	C3	C5	C6	120.191
C3	C5	H10	119.667	C4	C2	H7	121.088
C4	C6	C5	120.690	C4	C6	H11	119.655
C5	C3	H8	121.088	C5	C6	H11	119.655
C6	C4	H9	120.142	C6	C5	H10	120.142

All results from a given calculation for C₆H₅ (phenyl)

using model chemistry: B3PW91/cc-pVDZ

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	-0.103
2	C	0.018
3	C	0.018
4	C	-0.009
5	C	-0.009
6	C	-0.001
7	H	0.028
8	H	0.028
9	H	0.010
10	H	0.010
11	H	0.009

<r²>	121.926
(<r²>)^1/2	11.042

All results from a given calculation for C6H5 (phenyl)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₅ (phenyl)