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	hartrees
Energy at 0K	-232.239137
Energy at 298.15K	-232.245480
HF Energy	-232.239137
Nuclear repulsion energy	204.241591

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	3200	3088	0.00	414.01	0.10	0.18
2	A_1g	1022	986	0.00	87.38	0.03	0.05
3	A_2g	1377	1329	0.00	0.00	0.75	0.86
4	A_2u	691	667	110.96	0.00	0.00	0.00
5	B_1u	3164	3054	0.00	0.00	0.00	0.00
6	B_1u	1023	987	0.00	0.00	0.00	0.00
7	B_2g	1014	979	0.00	0.00	0.75	0.86
8	B_2g	714	689	0.00	0.00	0.75	0.86
9	B_2u	1356	1309	0.00	0.00	0.00	0.00
10	B_2u	1168	1127	0.00	0.00	0.00	0.00
11	E_1g	869	839	0.00	0.38	0.75	0.86
11	E_1g	869	839	0.00	0.51	0.75	0.86
12	E_1u	3190	3079	31.56	0.00	0.00	0.00
12	E_1u	3190	3079	31.55	0.00	0.00	0.00
13	E_1u	1513	1461	7.10	0.00	0.00	0.00
13	E_1u	1513	1461	7.10	0.00	0.00	0.00
14	E_1u	1064	1027	5.59	0.00	0.00	0.00
14	E_1u	1064	1027	5.59	0.00	0.00	0.00
15	E_2g	3174	3063	0.00	126.78	0.75	0.86
15	E_2g	3174	3063	0.00	126.79	0.75	0.86
16	E_2g	1646	1588	0.00	13.21	0.75	0.86
16	E_2g	1646	1588	0.00	13.21	0.75	0.86
17	E_2g	1194	1153	0.00	5.52	0.75	0.86
17	E_2g	1194	1153	0.00	5.56	0.75	0.86
18	E_2g	617	596	0.00	2.50	0.75	0.86
18	E_2g	617	596	0.00	2.49	0.75	0.86
19	E_2u	991	957	0.00	0.00	0.00	0.00
19	E_2u	991	957	0.00	0.00	0.00	0.00
20	E_2u	407	393	0.00	0.00	0.00	0.00
20	E_2u	407	393	0.00	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.389
C2	1.203	0.694
C3	1.203	-0.694
C4	0.000	-1.389
C5	-1.203	-0.694
C6	-1.203	0.694
H7	0.000	2.472
H8	2.141	1.236
H9	2.141	-1.236
H10	0.000	-2.472
H11	-2.141	-1.236
H12	-2.141	1.236

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3890	2.4058	2.7779	2.4058	1.3890	1.0833	2.1465	3.3875	3.8612	3.3875	2.1465
C2	1.3890		1.3890	2.4058	2.7779	2.4058	2.1465	1.0833	2.1465	3.3875	3.8612	3.3875
C3	2.4058	1.3890		1.3890	2.4058	2.7779	3.3875	2.1465	1.0833	2.1465	3.3875	3.8612
C4	2.7779	2.4058	1.3890		1.3890	2.4058	3.8612	3.3875	2.1465	1.0833	2.1465	3.3875
C5	2.4058	2.7779	2.4058	1.3890		1.3890	3.3875	3.8612	3.3875	2.1465	1.0833	2.1465
C6	1.3890	2.4058	2.7779	2.4058	1.3890		2.1465	3.3875	3.8612	3.3875	2.1465	1.0833
H7	1.0833	2.1465	3.3875	3.8612	3.3875	2.1465		2.4723	4.2821	4.9445	4.2821	2.4723
H8	2.1465	1.0833	2.1465	3.3875	3.8612	3.3875	2.4723		2.4723	4.2821	4.9445	4.2821
H9	3.3875	2.1465	1.0833	2.1465	3.3875	3.8612	4.2821	2.4723		2.4723	4.2821	4.9445
H10	3.8612	3.3875	2.1465	1.0833	2.1465	3.3875	4.9445	4.2821	2.4723		2.4723	4.2821
H11	3.3875	3.8612	3.3875	2.1465	1.0833	2.1465	4.2821	4.9445	4.2821	2.4723		2.4723
H12	2.1465	3.3875	3.8612	3.3875	2.1465	1.0833	2.4723	4.2821	4.9445	4.2821	2.4723

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: B3PW91/aug-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	-0.424
2	C	-0.424
3	C	-0.424
4	C	-0.424
5	C	-0.424
6	C	-0.424
7	H	0.424
8	H	0.424
9	H	0.424
10	H	0.424
11	H	0.424
12	H	0.424

<r²>	127.600
(<r²>)^1/2	11.296

All results from a given calculation for C6H6 (Benzene)

using model chemistry: B3PW91/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₆ (Benzene)