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	hartrees
Energy at 0K	-232.190397
Energy at 298.15K
HF Energy	-232.190397
Nuclear repulsion energy	203.303838

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	2756	2756	0.00	0.00	0.15	0.26
2	A_1g	1019	1019	0.00	865521.80	0.15	0.26
3	A_2g	1356	1356	0.00	0.00	0.75	0.86
4	A_2u	1155i	1155i	140.91	0.00	0.00	0.00
5	B_1u	2723	2723	0.00	0.00	0.35	0.52
6	B_1u	1012	1012	0.00	0.00	0.16	0.27
7	B_2g	740	740	0.00	0.00	0.75	0.86
8	B_2g	2583i	2583i	0.00	0.00	0.75	0.86
9	B_2u	1351	1351	0.00	0.00	0.00	0.00
10	B_2u	1170	1170	0.00	0.00	0.00	0.00
11	E_1g	1472i	1472i	0.00	0.00	0.75	0.86
11	E_1g	1472i	1472i	0.00	0.00	0.75	0.86
12	E_1u	2734	2734	17.96	0.00	0.16	0.27
12	E_1u	2734	2734	18.03	0.00	0.15	0.27
13	E_1u	1346	1346	2.63	0.00	0.00	0.00
13	E_1u	1346	1346	2.64	0.00	0.00	0.00
14	E_1u	646	646	16.75	0.00	0.00	0.00
14	E_1u	646	646	16.76	0.00	0.00	0.00
15	E_2g	2705	2705	0.00	2339130.00	0.75	0.86
15	E_2g	2705	2705	0.00	0.00	0.75	0.86
16	E_2g	1641	1641	0.00	101480.00	0.75	0.86
16	E_2g	1641	1641	0.00	101552.90	0.75	0.86
17	E_2g	775	775	0.00	402003.30	0.75	0.86
17	E_2g	775	775	0.00	401840.40	0.75	0.86
18	E_2g	323i	323i	0.00	1681000.00	0.75	0.86
18	E_2g	323i	323i	0.00	0.00	0.75	0.86
19	E_2u	485	485	0.00	0.00	0.00	0.00
19	E_2u	485	485	0.00	0.00	0.00	0.00
20	E_2u	2141i	2141i	0.00	0.00	0.00	0.00
20	E_2u	2141i	2141i	0.00	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.395
C2	1.208	0.698
C3	1.208	-0.698
C4	0.000	-1.395
C5	-1.208	-0.698
C6	-1.208	0.698
H7	0.000	2.485
H8	2.152	1.242
H9	2.152	-1.242
H10	0.000	-2.485
H11	-2.152	-1.242
H12	-2.152	1.242

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3951	2.4163	2.7901	2.4163	1.3951	1.0896	2.1572	3.4039	3.8798	3.4039	2.1572
C2	1.3951		1.3951	2.4163	2.7901	2.4163	2.1572	1.0896	2.1572	3.4039	3.8798	3.4039
C3	2.4163	1.3951		1.3951	2.4163	2.7901	3.4039	2.1572	1.0896	2.1572	3.4039	3.8798
C4	2.7901	2.4163	1.3951		1.3951	2.4163	3.8798	3.4039	2.1572	1.0896	2.1572	3.4039
C5	2.4163	2.7901	2.4163	1.3951		1.3951	3.4039	3.8798	3.4039	2.1572	1.0896	2.1572
C6	1.3951	2.4163	2.7901	2.4163	1.3951		2.1572	3.4039	3.8798	3.4039	2.1572	1.0896
H7	1.0896	2.1572	3.4039	3.8798	3.4039	2.1572		2.4847	4.3036	4.9694	4.3036	2.4847
H8	2.1572	1.0896	2.1572	3.4039	3.8798	3.4039	2.4847		2.4847	4.3036	4.9694	4.3036
H9	3.4039	2.1572	1.0896	2.1572	3.4039	3.8798	4.3036	2.4847		2.4847	4.3036	4.9694
H10	3.8798	3.4039	2.1572	1.0896	2.1572	3.4039	4.9694	4.3036	2.4847		2.4847	4.3036
H11	3.4039	3.8798	3.4039	2.1572	1.0896	2.1572	4.3036	4.9694	4.3036	2.4847		2.4847
H12	2.1572	3.4039	3.8798	3.4039	2.1572	1.0896	2.4847	4.3036	4.9694	4.3036	2.4847

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: wB97X-D/daug-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	0.981
2	C	0.981
3	C	0.981
4	C	0.981
5	C	0.981
6	C	0.981
7	H	-0.981
8	H	-0.981
9	H	-0.981
10	H	-0.981
11	H	-0.981
12	H	-0.981

<r²>	128.677
(<r²>)^1/2	11.344

All results from a given calculation for C6H6 (Benzene)

using model chemistry: wB97X-D/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Benzene)