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	hartrees
Energy at 0K	-230.073976
Energy at 298.15K	-230.078850
Nuclear repulsion energy	194.051590

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3369	3041	7.04
2	A₁	3356	3029	25.76
3	A₁	3336	3012	0.12
4	A₁	1636	1477	0.59
5	A₁	1577	1424	8.69
6	A₁	1228	1109	0.03
7	A₁	1086	981	1.51
8	A₁	1060	956	2.41
9	A₁	989	893	0.17
10	A₁	640	578	0.77
11	A₂	1002	904	0.00
12	A₂	850	767	0.00
13	A₂	404	364	0.00
14	B₁	1030	930	0.00
15	B₁	920	831	0.75
16	B₁	755	682	74.39
17	B₁	686	619	14.30
18	B₁	436	393	2.53
19	B₂	3363	3035	41.79
20	B₂	3345	3019	4.50
21	B₂	1664	1502	0.77
22	B₂	1553	1402	6.07
23	B₂	1395	1259	0.72
24	B₂	1392	1256	0.31
25	B₂	1237	1117	0.17
26	B₂	1116	1007	0.70
27	B₂	636	574	0.30

Atom	y (Å)	z (Å)
C1	0.000	1.412
C2	1.229	0.768
C3	-1.229	0.768
C4	1.217	-0.634
C5	-1.217	-0.634
C6	0.000	-1.327
H7	2.154	1.317
H8	-2.154	1.317
H9	2.145	-1.179
H10	-2.145	-1.179
H11	0.000	-2.402

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11
C1		1.3874	1.3874	2.3811	2.3811	2.7391	2.1558	2.1558	3.3639	3.3639	3.8147
C2	1.3874		2.4577	1.4023	2.8197	2.4289	1.0751	3.4267	2.1520	3.8955	3.4005
C3	1.3874	2.4577		2.8197	1.4023	2.4289	3.4267	1.0751	3.8955	2.1520	3.4005
C4	2.3811	1.4023	2.8197		2.4349	1.4007	2.1636	3.8947	1.0759	3.4064	2.1469
C5	2.3811	2.8197	1.4023	2.4349		1.4007	3.8947	2.1636	3.4064	1.0759	2.1469
C6	2.7391	2.4289	2.4289	1.4007	1.4007		3.4096	3.4096	2.1502	2.1502	1.0756
H7	2.1558	1.0751	3.4267	2.1636	3.8947	3.4096		4.3073	2.4954	4.9706	4.2975
H8	2.1558	3.4267	1.0751	3.8947	2.1636	3.4096	4.3073		4.9706	2.4954	4.2975
H9	3.3639	2.1520	3.8955	1.0759	3.4064	2.1502	2.4954	4.9706		4.2903	2.4695
H10	3.3639	3.8955	2.1520	3.4064	1.0759	2.1502	4.9706	2.4954	4.2903		2.4695
H11	3.8147	3.4005	3.4005	2.1469	2.1469	1.0756	4.2975	4.2975	2.4695	2.4695

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	117.191	C1	C2	H7	121.681
C1	C3	C5	117.191	C1	C3	H8	121.681
C2	C1	C3	124.684	C2	C4	C6	120.109
C2	C4	H9	119.959	C3	C5	C6	120.109
C3	C5	H10	119.959	C4	C2	H7	121.128
C4	C6	C5	120.716	C4	C6	H11	119.642
C5	C3	H8	121.128	C5	C6	H11	119.642
C6	C4	H9	119.932	C6	C5	H10	119.932

All results from a given calculation for C₆H₅ (phenyl)

using model chemistry: HF/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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.002
2	C	-0.163
3	C	-0.163
4	C	-0.141
5	C	-0.141
6	C	-0.146
7	H	0.155
8	H	0.155
9	H	0.149
10	H	0.149
11	H	0.148

<r²>	122.073
(<r²>)^1/2	11.049

All results from a given calculation for C6H5 (phenyl)

using model chemistry: HF/6-31G**

States and conformations

All results from a given calculation for C₆H₅ (phenyl)