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	hartrees
Energy at 0K	-231.951736
Energy at 298.15K	-231.957926
HF Energy	-231.951736
Nuclear repulsion energy	201.871295

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A_1g	3138	3120	0.00	442.56	0.10	0.19
2	A_1g	1000	995	0.00	56.57	0.09	0.17
3	A_2g	1314	1306	0.00	0.00	0.75	0.86
4	A_2u	666	662	74.47	0.00	0.00	0.00
5	B_1u	3101	3083	0.00	0.00	0.00	0.00
6	B_1u	980	975	0.00	0.00	0.00	0.00
7	B_2g	984	978	0.00	0.00	0.75	0.86
8	B_2g	704	699	0.00	0.00	0.75	0.86
9	B_2u	1370	1362	0.00	0.00	0.00	0.00
10	B_2u	1128	1122	0.00	0.00	0.00	0.00
11	E_1g	835	830	0.00	5.03	0.75	0.86
11	E_1g	835	830	0.00	5.03	0.75	0.86
12	E_1u	3127	3109	36.39	0.00	0.00	0.00
12	E_1u	3127	3109	36.39	0.00	0.00	0.00
13	E_1u	1461	1452	5.82	0.00	0.00	0.00
13	E_1u	1461	1452	5.82	0.00	0.00	0.00
14	E_1u	1035	1029	5.04	0.00	0.00	0.00
14	E_1u	1035	1029	5.04	0.00	0.00	0.00
15	E_2g	3111	3093	0.00	154.51	0.75	0.86
15	E_2g	3111	3093	0.00	154.51	0.75	0.86
16	E_2g	1605	1596	0.00	9.23	0.75	0.86
16	E_2g	1605	1596	0.00	9.23	0.75	0.86
17	E_2g	1153	1147	0.00	10.28	0.75	0.86
17	E_2g	1153	1147	0.00	10.28	0.75	0.86
18	E_2g	597	593	0.00	3.56	0.75	0.86
18	E_2g	597	593	0.00	3.56	0.75	0.86
19	E_2u	949	944	0.00	0.00	0.00	0.00
19	E_2u	949	944	0.00	0.00	0.00	0.00
20	E_2u	397	395	0.00	0.00	0.00	0.00
20	E_2u	397	395	0.00	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.404
C2	1.216	0.702
C3	1.216	-0.702
C4	0.000	-1.404
C5	-1.216	-0.702
C6	-1.216	0.702
H7	0.000	2.505
H8	2.169	1.252
H9	2.169	-1.252
H10	0.000	-2.505
H11	-2.169	-1.252
H12	-2.169	1.252

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4043	2.4324	2.8087	2.4324	1.4043	1.1002	2.1743	3.4296	3.9089	3.4296	2.1743
C2	1.4043		1.4043	2.4324	2.8087	2.4324	2.1743	1.1002	2.1743	3.4296	3.9089	3.4296
C3	2.4324	1.4043		1.4043	2.4324	2.8087	3.4296	2.1743	1.1002	2.1743	3.4296	3.9089
C4	2.8087	2.4324	1.4043		1.4043	2.4324	3.9089	3.4296	2.1743	1.1002	2.1743	3.4296
C5	2.4324	2.8087	2.4324	1.4043		1.4043	3.4296	3.9089	3.4296	2.1743	1.1002	2.1743
C6	1.4043	2.4324	2.8087	2.4324	1.4043		2.1743	3.4296	3.9089	3.4296	2.1743	1.1002
H7	1.1002	2.1743	3.4296	3.9089	3.4296	2.1743		2.5045	4.3380	5.0090	4.3380	2.5045
H8	2.1743	1.1002	2.1743	3.4296	3.9089	3.4296	2.5045		2.5045	4.3380	5.0090	4.3380
H9	3.4296	2.1743	1.1002	2.1743	3.4296	3.9089	4.3380	2.5045		2.5045	4.3380	5.0090
H10	3.9089	3.4296	2.1743	1.1002	2.1743	3.4296	5.0090	4.3380	2.5045		2.5045	4.3380
H11	3.4296	3.9089	3.4296	2.1743	1.1002	2.1743	4.3380	5.0090	4.3380	2.5045		2.5045
H12	2.1743	3.4296	3.9089	3.4296	2.1743	1.1002	2.5045	4.3380	5.0090	4.3380	2.5045

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.000	C1	C2	H8	120.000
C1	C6	C5	120.000	C1	C6	H12	120.000
C2	C1	C6	120.000	C2	C1	H7	120.000
C2	C3	C4	120.000	C2	C3	H9	120.000
C3	C2	H8	120.000	C3	C4	C5	120.000
C3	C4	H10	120.000	C4	C3	H9	120.000
C4	C5	C6	120.000	C4	C5	H11	120.000
C5	C4	H10	120.000	C5	C6	H12	120.000
C6	C1	H7	120.000	C6	C5	H11	120.000

All results from a given calculation for C₆H₆ (Benzene)

using model chemistry: PBEPBEultrafine/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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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	0.019
3	C	0.019
4	C	0.019
5	C	0.019
6	C	0.019
7	H	-0.019
8	H	-0.019
9	H	-0.019
10	H	-0.019
11	H	-0.019
12	H	-0.019

<r²>	130.049
(<r²>)^1/2	11.404

All results from a given calculation for C6H6 (Benzene)

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Benzene)