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	hartrees
Energy at 0K	-232.161882
Energy at 298.15K	-232.168114
HF Energy	-232.161882
Nuclear repulsion energy	201.351633

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	3121	3121	0.00	1947.50	0.11	0.19
2	A_1g	979	979	0.00	831.61	0.10	0.19
3	A_2g	1323	1323	0.00	0.00	0.75	0.86
4	A_2u	666	666	104.63	0.00	0.00	0.00
5	B_1u	3088	3088	0.00	0.00	0.00	0.00
6	B_1u	977	977	0.00	0.00	0.00	0.00
7	B_2g	988	988	0.00	0.00	0.75	0.86
8	B_2g	694	694	0.00	0.00	0.75	0.86
9	B_2u	1318	1318	0.00	0.00	0.00	0.00
10	B_2u	1138	1138	0.00	0.00	0.00	0.00
11	E_1g	843	843	0.00	0.00	0.75	0.86
11	E_1g	843	843	0.00	0.00	0.75	0.86
12	E_1u	3111	3111	42.87	0.00	0.00	0.00
12	E_1u	3111	3111	42.88	0.00	0.00	0.00
13	E_1u	1450	1450	4.79	0.00	0.00	0.00
13	E_1u	1450	1450	4.79	0.00	0.00	0.00
14	E_1u	1025	1025	5.34	0.00	0.00	0.00
14	E_1u	1025	1025	5.33	0.00	0.00	0.00
15	E_2g	3097	3097	0.00	113.84	0.75	0.86
15	E_2g	3097	3097	0.00	113.81	0.75	0.86
16	E_2g	1569	1569	0.00	0.23	0.75	0.86
16	E_2g	1569	1569	0.00	0.23	0.74	0.85
17	E_2g	1156	1156	0.00	0.03	0.63	0.77
17	E_2g	1156	1156	0.00	0.03	0.63	0.77
18	E_2g	601	601	0.00	79.96	0.75	0.86
18	E_2g	601	601	0.00	80.31	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	408	408	0.00	0.00	0.00	0.00
20	E_2u	408	408	0.00	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.409
C2	1.221	0.705
C3	1.221	-0.705
C4	0.000	-1.409
C5	-1.221	-0.705
C6	-1.221	0.705
H7	0.000	2.506
H8	2.170	1.253
H9	2.170	-1.253
H10	0.000	-2.506
H11	-2.170	-1.253
H12	-2.170	1.253

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4094	2.4412	2.8188	2.4412	1.4094	1.0966	2.1759	3.4349	3.9154	3.4349	2.1759
C2	1.4094		1.4094	2.4412	2.8188	2.4412	2.1759	1.0966	2.1759	3.4349	3.9154	3.4349
C3	2.4412	1.4094		1.4094	2.4412	2.8188	3.4349	2.1759	1.0966	2.1759	3.4349	3.9154
C4	2.8188	2.4412	1.4094		1.4094	2.4412	3.9154	3.4349	2.1759	1.0966	2.1759	3.4349
C5	2.4412	2.8188	2.4412	1.4094		1.4094	3.4349	3.9154	3.4349	2.1759	1.0966	2.1759
C6	1.4094	2.4412	2.8188	2.4412	1.4094		2.1759	3.4349	3.9154	3.4349	2.1759	1.0966
H7	1.0966	2.1759	3.4349	3.9154	3.4349	2.1759		2.5060	4.3406	5.0120	4.3406	2.5060
H8	2.1759	1.0966	2.1759	3.4349	3.9154	3.4349	2.5060		2.5060	4.3406	5.0120	4.3406
H9	3.4349	2.1759	1.0966	2.1759	3.4349	3.9154	4.3406	2.5060		2.5060	4.3406	5.0120
H10	3.9154	3.4349	2.1759	1.0966	2.1759	3.4349	5.0120	4.3406	2.5060		2.5060	4.3406
H11	3.4349	3.9154	3.4349	2.1759	1.0966	2.1759	4.3406	5.0120	4.3406	2.5060		2.5060
H12	2.1759	3.4349	3.9154	3.4349	2.1759	1.0966	2.5060	4.3406	5.0120	4.3406	2.5060

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: BLYP/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	1.323
2	C	1.323
3	C	1.323
4	C	1.323
5	C	1.323
6	C	1.323
7	H	-1.323
8	H	-1.323
9	H	-1.323
10	H	-1.323
11	H	-1.323
12	H	-1.323

<r²>	131.302
(<r²>)^1/2	11.459

All results from a given calculation for C6H6 (Benzene)

using model chemistry: BLYP/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Benzene)