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	hartrees
Energy at 0K	-231.547509
Energy at 298.15K	-231.552275
Nuclear repulsion energy	195.083781

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3221	3074	12.38
2	A₁	3207	3061	8.83
3	A₁	3188	3043	1.33
4	A₁	1610	1536	0.56
5	A₁	1492	1424	9.59
6	A₁	1186	1132	0.05
7	A₁	1062	1014	10.38
8	A₁	1033	986	0.27
9	A₁	991	946	1.10
10	A₁	618	590	1.35
11	A₂	963	919	0.00
12	A₂	821	784	0.00
13	A₂	402	384	0.00
14	B₁	991	946	0.15
15	B₁	893	853	0.53
16	B₁	724	691	81.54
17	B₁	679	648	27.87
18	B₁	429	410	5.90
19	B₂	3210	3064	30.21
20	B₂	3195	3049	4.13
21	B₂	1665	1589	2.18
22	B₂	1480	1413	6.74
23	B₂	1356	1294	0.34
24	B₂	1318	1258	0.08
25	B₂	1185	1131	0.14
26	B₂	1087	1038	4.74
27	B₂	601	574	0.60

Atom	y (Å)	z (Å)
C1	0.000	1.393
C2	1.221	0.768
C3	-1.221	0.768
C4	1.209	-0.629
C5	-1.209	-0.629
C6	0.000	-1.318
H7	2.154	1.320
H8	-2.154	1.320
H9	2.147	-1.175
H10	-2.147	-1.175
H11	0.000	-2.402

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11
C1		1.3714	1.3714	2.3557	2.3557	2.7108	2.1554	2.1554	3.3468	3.3468	3.7950
C2	1.3714		2.4414	1.3972	2.8024	2.4168	1.0843	3.4197	2.1521	3.8875	3.3969
C3	1.3714	2.4414		2.8024	1.3972	2.4168	3.4197	1.0843	3.8875	2.1521	3.3969
C4	2.3557	1.3972	2.8024		2.4171	1.3910	2.1662	3.8867	1.0851	3.3991	2.1456
C5	2.3557	2.8024	1.3972	2.4171		1.3910	3.8867	2.1662	3.3991	1.0851	2.1456
C6	2.7108	2.4168	2.4168	1.3910	1.3910		3.4055	3.4055	2.1513	2.1513	1.0842
H7	2.1554	1.0843	3.4197	2.1662	3.8867	3.4055		4.3084	2.4945	4.9718	4.3002
H8	2.1554	3.4197	1.0843	3.8867	2.1662	3.4055	4.3084		4.9718	2.4945	4.3002
H9	3.3468	2.1521	3.8875	1.0851	3.3991	2.1513	2.4945	4.9718		4.2931	2.4726
H10	3.3468	3.8875	2.1521	3.3991	1.0851	2.1513	4.9718	2.4945	4.2931		2.4726
H11	3.7950	3.3969	3.3969	2.1456	2.1456	1.0842	4.3002	4.3002	2.4726	2.4726

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.611	C1	C2	H7	122.305
C1	C3	C5	116.611	C1	C3	H8	122.305
C2	C1	C3	125.779	C2	C4	C6	120.176
C2	C4	H9	119.685	C3	C5	C6	120.176
C3	C5	H10	119.685	C4	C2	H7	121.084
C4	C6	C5	120.648	C4	C6	H11	119.676
C5	C3	H8	121.084	C5	C6	H11	119.676
C6	C4	H9	120.140	C6	C5	H10	120.140

All results from a given calculation for C₆H₅ (phenyl)

using model chemistry: mPW1PW91/6-311G*

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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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	0.019
2	C	-0.233
3	C	-0.233
4	C	-0.210
5	C	-0.210
6	C	-0.195
7	H	0.221
8	H	0.221
9	H	0.207
10	H	0.207
11	H	0.207

<r²>	120.948
(<r²>)^1/2	10.998

All results from a given calculation for C6H5 (phenyl)

using model chemistry: mPW1PW91/6-311G*

States and conformations

All results from a given calculation for C₆H₅ (phenyl)