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	hartrees
Energy at 0K	-232.150499
Energy at 298.15K	-232.156844
HF Energy	-232.150499
Nuclear repulsion energy	203.739802

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	3237	3111	0.00	415.32	0.10	0.19
2	A_1g	1037	997	0.00	56.35	0.09	0.17
3	A_2g	1362	1309	0.00	0.00	0.75	0.86
4	A_2u	692	665	82.20	0.00	0.00	0.00
5	B_1u	3199	3074	0.00	0.00	0.00	0.00
6	B_1u	1006	967	0.00	0.00	0.00	0.00
7	B_2g	1028	988	0.00	0.00	0.75	0.86
8	B_2g	725	697	0.00	0.00	0.75	0.86
9	B_2u	1395	1341	0.00	0.00	0.00	0.00
10	B_2u	1162	1117	0.00	0.00	0.00	0.00
11	E_1g	871	837	0.00	3.63	0.75	0.86
11	E_1g	871	837	0.00	3.65	0.75	0.86
12	E_1u	3226	3101	33.84	0.00	0.00	0.00
12	E_1u	3226	3101	33.82	0.00	0.00	0.00
13	E_1u	1520	1461	7.25	0.00	0.00	0.00
13	E_1u	1520	1461	7.30	0.00	0.00	0.00
14	E_1u	1074	1033	5.19	0.00	0.00	0.00
14	E_1u	1074	1033	5.17	0.00	0.00	0.00
15	E_2g	3209	3085	0.00	144.10	0.75	0.86
15	E_2g	3209	3085	0.00	144.10	0.75	0.86
16	E_2g	1681	1616	0.00	9.25	0.75	0.86
16	E_2g	1681	1616	0.00	9.25	0.75	0.86
17	E_2g	1191	1145	0.00	9.16	0.75	0.86
17	E_2g	1191	1145	0.00	9.16	0.75	0.86
18	E_2g	610	586	0.00	3.74	0.75	0.86
18	E_2g	610	586	0.00	3.74	0.75	0.86
19	E_2u	995	957	0.00	0.00	0.00	0.00
19	E_2u	995	957	0.00	0.00	0.00	0.00
20	E_2u	411	395	0.00	0.00	0.00	0.00
20	E_2u	411	395	0.00	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.392
C2	1.205	0.696
C3	1.205	-0.696
C4	0.000	-1.392
C5	-1.205	-0.696
C6	-1.205	0.696
H7	0.000	2.481
H8	2.149	1.241
H9	2.149	-1.241
H10	0.000	-2.481
H11	-2.149	-1.241
H12	-2.149	1.241

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3915	2.4102	2.7830	2.4102	1.3915	1.0898	2.1542	3.3980	3.8728	3.3980	2.1542
C2	1.3915		1.3915	2.4102	2.7830	2.4102	2.1542	1.0898	2.1542	3.3980	3.8728	3.3980
C3	2.4102	1.3915		1.3915	2.4102	2.7830	3.3980	2.1542	1.0898	2.1542	3.3980	3.8728
C4	2.7830	2.4102	1.3915		1.3915	2.4102	3.8728	3.3980	2.1542	1.0898	2.1542	3.3980
C5	2.4102	2.7830	2.4102	1.3915		1.3915	3.3980	3.8728	3.3980	2.1542	1.0898	2.1542
C6	1.3915	2.4102	2.7830	2.4102	1.3915		2.1542	3.3980	3.8728	3.3980	2.1542	1.0898
H7	1.0898	2.1542	3.3980	3.8728	3.3980	2.1542		2.4813	4.2978	4.9627	4.2978	2.4813
H8	2.1542	1.0898	2.1542	3.3980	3.8728	3.3980	2.4813		2.4813	4.2978	4.9627	4.2978
H9	3.3980	2.1542	1.0898	2.1542	3.3980	3.8728	4.2978	2.4813		2.4813	4.2978	4.9627
H10	3.8728	3.3980	2.1542	1.0898	2.1542	3.3980	4.9627	4.2978	2.4813		2.4813	4.2978
H11	3.3980	3.8728	3.3980	2.1542	1.0898	2.1542	4.2978	4.9627	4.2978	2.4813		2.4813
H12	2.1542	3.3980	3.8728	3.3980	2.1542	1.0898	2.4813	4.2978	4.9627	4.2978	2.4813

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: B1B95/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	0.008
2	C	0.008
3	C	0.008
4	C	0.008
5	C	0.008
6	C	0.008
7	H	-0.008
8	H	-0.008
9	H	-0.008
10	H	-0.008
11	H	-0.008
12	H	-0.008

<r²>	127.903
(<r²>)^1/2	11.309

All results from a given calculation for C6H6 (Benzene)

using model chemistry: B1B95/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Benzene)