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	hartrees
Energy at 0K	-232.022130
Energy at 298.15K	-232.028456
HF Energy	-231.750895
Nuclear repulsion energy	202.478524

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	3210	3210	0.00	429.94	0.10	0.17
2	A_1g	1019	1019	0.00	90.57	0.03	0.06
3	A_2g	1361	1361	0.00	0.00	0.75	0.86
4	A_2u	682	682	111.61	0.00	0.71	0.83
5	B_1u	3150	3150	0.01	0.00	0.64	0.78
6	B_1u	992	992	0.00	0.00	0.40	0.57
7	B_2g	1006	1006	0.00	0.00	0.75	0.86
8	B_2g	695	695	0.00	0.00	0.75	0.86
9	B_2u	1367	1367	0.00	0.00	0.33	0.50
10	B_2u	1165	1165	0.00	0.00	0.48	0.65
11	E_1g	870	870	0.00	1.02	0.75	0.86
11	E_1g	870	870	0.00	1.01	0.75	0.86
12	E_1u	3205	3205	31.39	0.00	0.50	0.66
12	E_1u	3203	3203	31.48	0.00	0.17	0.30
13	E_1u	1499	1499	7.08	0.00	0.74	0.85
13	E_1u	1498	1498	7.06	0.00	0.73	0.84
14	E_1u	1069	1069	4.48	0.00	0.53	0.70
14	E_1u	1068	1068	4.52	0.00	0.37	0.54
15	E_2g	3166	3166	0.00	131.32	0.75	0.85
15	E_2g	3163	3163	0.00	129.56	0.75	0.86
16	E_2g	1636	1636	0.00	14.64	0.75	0.86
16	E_2g	1635	1635	0.00	14.60	0.75	0.86
17	E_2g	1191	1191	0.00	5.71	0.75	0.86
17	E_2g	1191	1191	0.00	5.82	0.75	0.86
18	E_2g	615	615	0.00	2.86	0.75	0.86
18	E_2g	615	615	0.00	2.88	0.75	0.86
19	E_2u	987	987	0.00	0.00	0.51	0.67
19	E_2u	986	986	0.00	0.00	0.66	0.79
20	E_2u	407	407	0.00	0.00	0.21	0.34
20	E_2u	407	407	0.00	0.00	0.67	0.81

Atom	x (Å)	y (Å)
C1	0.000	1.402
C2	1.214	0.701
C3	1.214	-0.701
C4	0.000	-1.402
C5	-1.214	-0.701
C6	-1.214	0.701
H7	0.000	2.492
H8	2.158	1.246
H9	2.158	-1.246
H10	0.000	-2.492
H11	-2.158	-1.246
H12	-2.158	1.246

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4017	2.4279	2.8035	2.4279	1.4017	1.0898	2.1634	3.4154	3.8933	3.4154	2.1634
C2	1.4017		1.4017	2.4279	2.8035	2.4279	2.1634	1.0898	2.1634	3.4154	3.8933	3.4154
C3	2.4279	1.4017		1.4017	2.4279	2.8035	3.4154	2.1634	1.0898	2.1634	3.4154	3.8933
C4	2.8035	2.4279	1.4017		1.4017	2.4279	3.8933	3.4154	2.1634	1.0898	2.1634	3.4154
C5	2.4279	2.8035	2.4279	1.4017		1.4017	3.4154	3.8933	3.4154	2.1634	1.0898	2.1634
C6	1.4017	2.4279	2.8035	2.4279	1.4017		2.1634	3.4154	3.8933	3.4154	2.1634	1.0898
H7	1.0898	2.1634	3.4154	3.8933	3.4154	2.1634		2.4915	4.3155	4.9831	4.3155	2.4915
H8	2.1634	1.0898	2.1634	3.4154	3.8933	3.4154	2.4915		2.4915	4.3155	4.9831	4.3155
H9	3.4154	2.1634	1.0898	2.1634	3.4154	3.8933	4.3155	2.4915		2.4915	4.3155	4.9831
H10	3.8933	3.4154	2.1634	1.0898	2.1634	3.4154	4.9831	4.3155	2.4915		2.4915	4.3155
H11	3.4154	3.8933	3.4154	2.1634	1.0898	2.1634	4.3155	4.9831	4.3155	2.4915		2.4915
H12	2.1634	3.4154	3.8933	3.4154	2.1634	1.0898	2.4915	4.3155	4.9831	4.3155	2.4915

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: B2PLYP/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	1.045
2	C	1.045
3	C	1.045
4	C	1.045
5	C	1.045
6	C	1.045
7	H	-1.045
8	H	-1.045
9	H	-1.045
10	H	-1.045
11	H	-1.045
12	H	-1.045

<r²>	130.001
(<r²>)^1/2	11.402

All results from a given calculation for C6H6 (Benzene)

using model chemistry: B2PLYP/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Benzene)