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	hartrees
Energy at 0K	-232.173645
Energy at 298.15K	-232.179867
HF Energy	-232.173645
Nuclear repulsion energy	203.258892

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	3143	3143	0.00	333.56	0.10	0.19
2	A_1g	995	995	0.00	96.83	0.00	0.01
3	A_2g	1352	1352	0.00	0.01	0.75	0.86
4	A_2u	669	669	105.16	0.00	0.00	0.00
5	B_1u	3107	3107	0.00	0.00	0.00	0.00
6	B_1u	1009	1009	0.00	0.00	0.00	0.00
7	B_2g	989	989	0.00	0.01	0.75	0.86
8	B_2g	706	706	0.00	0.00	0.75	0.86
9	B_2u	1334	1334	0.00	0.00	0.00	0.00
10	B_2u	1155	1155	0.00	0.00	0.00	0.00
11	E_1g	840	840	0.00	1.18	0.75	0.86
11	E_1g	840	840	0.00	0.74	0.75	0.86
12	E_1u	3133	3133	48.02	0.00	0.00	0.00
12	E_1u	3133	3133	48.02	0.00	0.00	0.00
13	E_1u	1482	1482	5.30	0.00	0.00	0.00
13	E_1u	1482	1482	5.30	0.00	0.00	0.00
14	E_1u	1040	1040	4.98	0.00	0.00	0.00
14	E_1u	1040	1040	4.98	0.00	0.00	0.00
15	E_2g	3117	3117	0.00	124.40	0.75	0.86
15	E_2g	3117	3117	0.00	124.27	0.75	0.86
16	E_2g	1595	1595	0.00	17.14	0.75	0.86
16	E_2g	1595	1595	0.00	18.04	0.75	0.86
17	E_2g	1175	1175	0.00	10.28	0.75	0.86
17	E_2g	1175	1175	0.00	10.81	0.75	0.86
18	E_2g	610	610	0.00	1.34	0.75	0.86
18	E_2g	610	610	0.00	1.37	0.75	0.86
19	E_2u	962	962	0.00	0.00	0.00	0.00
19	E_2u	962	962	0.00	0.00	0.00	0.00
20	E_2u	401	401	0.00	0.00	0.00	0.00
20	E_2u	401	401	0.00	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.396
C2	1.209	0.698
C3	1.209	-0.698
C4	0.000	-1.396
C5	-1.209	-0.698
C6	-1.209	0.698
H7	0.000	2.483
H8	2.150	1.241
H9	2.150	-1.241
H10	0.000	-2.483
H11	-2.150	-1.241
H12	-2.150	1.241

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3962	2.4183	2.7924	2.4183	1.3962	1.0863	2.1555	3.4027	3.8787	3.4027	2.1555
C2	1.3962		1.3962	2.4183	2.7924	2.4183	2.1555	1.0863	2.1555	3.4027	3.8787	3.4027
C3	2.4183	1.3962		1.3962	2.4183	2.7924	3.4027	2.1555	1.0863	2.1555	3.4027	3.8787
C4	2.7924	2.4183	1.3962		1.3962	2.4183	3.8787	3.4027	2.1555	1.0863	2.1555	3.4027
C5	2.4183	2.7924	2.4183	1.3962		1.3962	3.4027	3.8787	3.4027	2.1555	1.0863	2.1555
C6	1.3962	2.4183	2.7924	2.4183	1.3962		2.1555	3.4027	3.8787	3.4027	2.1555	1.0863
H7	1.0863	2.1555	3.4027	3.8787	3.4027	2.1555		2.4825	4.2998	4.9650	4.2998	2.4825
H8	2.1555	1.0863	2.1555	3.4027	3.8787	3.4027	2.4825		2.4825	4.2998	4.9650	4.2998
H9	3.4027	2.1555	1.0863	2.1555	3.4027	3.8787	4.2998	2.4825		2.4825	4.2998	4.9650
H10	3.8787	3.4027	2.1555	1.0863	2.1555	3.4027	4.9650	4.2998	2.4825		2.4825	4.2998
H11	3.4027	3.8787	3.4027	2.1555	1.0863	2.1555	4.2998	4.9650	4.2998	2.4825		2.4825
H12	2.1555	3.4027	3.8787	3.4027	2.1555	1.0863	2.4825	4.2998	4.9650	4.2998	2.4825

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: B97D3/daug-cc-pVTZ

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	-0.256
2	C	-0.256
3	C	-0.256
4	C	-0.256
5	C	-0.256
6	C	-0.256
7	H	0.256
8	H	0.256
9	H	0.256
10	H	0.256
11	H	0.256
12	H	0.256

<r²>	128.852
(<r²>)^1/2	11.351

All results from a given calculation for C6H6 (Benzene)

using model chemistry: B97D3/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₆ (Benzene)