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	hartrees
Energy at 0K	-232.187882
Energy at 298.15K	-232.194225
HF Energy	-232.187882
Nuclear repulsion energy	203.939026

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	3236	3236	0.00	374.51	0.12	0.22
2	A_1g	1032	1032	0.00	57.27	0.09	0.16
3	A_2g	1385	1385	0.00	0.00	0.75	0.86
4	A_2u	690	690	129.42	0.00	0.00	0.00
5	B_1u	3202	3202	0.00	0.00	0.00	0.00
6	B_1u	1019	1019	0.00	0.00	0.00	0.00
7	B_2g	1026	1026	0.00	0.00	0.75	0.86
8	B_2g	724	724	0.00	0.00	0.75	0.86
9	B_2u	1333	1333	0.00	0.00	0.00	0.00
10	B_2u	1172	1172	0.00	0.00	0.00	0.00
11	E_1g	873	873	0.00	0.71	0.75	0.86
11	E_1g	873	873	0.00	0.72	0.75	0.86
12	E_1u	3226	3226	36.62	0.00	0.00	0.00
12	E_1u	3226	3226	36.86	0.00	0.00	0.00
13	E_1u	1531	1531	9.15	0.00	0.00	0.00
13	E_1u	1531	1531	9.23	0.00	0.00	0.00
14	E_1u	1075	1075	5.50	0.00	0.00	0.00
14	E_1u	1075	1075	5.46	0.00	0.00	0.00
15	E_2g	3211	3211	0.00	128.18	0.75	0.86
15	E_2g	3211	3211	0.00	127.73	0.75	0.86
16	E_2g	1677	1677	0.00	8.41	0.75	0.86
16	E_2g	1677	1677	0.00	8.42	0.75	0.86
17	E_2g	1205	1205	0.00	5.89	0.75	0.86
17	E_2g	1205	1205	0.00	5.94	0.75	0.86
18	E_2g	620	620	0.00	4.69	0.75	0.86
18	E_2g	620	620	0.00	4.66	0.75	0.86
19	E_2u	991	991	0.00	0.00	0.00	0.00
19	E_2u	991	991	0.00	0.00	0.00	0.00
20	E_2u	412	412	0.00	0.00	0.00	0.00
20	E_2u	412	412	0.00	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.391
C2	1.205	0.696
C3	1.205	-0.696
C4	0.000	-1.391
C5	-1.205	-0.696
C6	-1.205	0.696
H7	0.000	2.475
H8	2.144	1.238
H9	2.144	-1.238
H10	0.000	-2.475
H11	-2.144	-1.238
H12	-2.144	1.238

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3912	2.4096	2.7823	2.4096	1.3912	1.0843	2.1493	3.3922	3.8666	3.3922	2.1493
C2	1.3912		1.3912	2.4096	2.7823	2.4096	2.1493	1.0843	2.1493	3.3922	3.8666	3.3922
C3	2.4096	1.3912		1.3912	2.4096	2.7823	3.3922	2.1493	1.0843	2.1493	3.3922	3.8666
C4	2.7823	2.4096	1.3912		1.3912	2.4096	3.8666	3.3922	2.1493	1.0843	2.1493	3.3922
C5	2.4096	2.7823	2.4096	1.3912		1.3912	3.3922	3.8666	3.3922	2.1493	1.0843	2.1493
C6	1.3912	2.4096	2.7823	2.4096	1.3912		2.1493	3.3922	3.8666	3.3922	2.1493	1.0843
H7	1.0843	2.1493	3.3922	3.8666	3.3922	2.1493		2.4755	4.2876	4.9509	4.2876	2.4755
H8	2.1493	1.0843	2.1493	3.3922	3.8666	3.3922	2.4755		2.4755	4.2876	4.9509	4.2876
H9	3.3922	2.1493	1.0843	2.1493	3.3922	3.8666	4.2876	2.4755		2.4755	4.2876	4.9509
H10	3.8666	3.3922	2.1493	1.0843	2.1493	3.3922	4.9509	4.2876	2.4755		2.4755	4.2876
H11	3.3922	3.8666	3.3922	2.1493	1.0843	2.1493	4.2876	4.9509	4.2876	2.4755		2.4755
H12	2.1493	3.3922	3.8666	3.3922	2.1493	1.0843	2.4755	4.2876	4.9509	4.2876	2.4755

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: M06-2X/6-311G*

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	-0.222
2	C	-0.222
3	C	-0.222
4	C	-0.222
5	C	-0.222
6	C	-0.222
7	H	0.222
8	H	0.222
9	H	0.222
10	H	0.222
11	H	0.222
12	H	0.222

<r²>	127.887
(<r²>)^1/2	11.309

All results from a given calculation for C6H6 (Benzene)

using model chemistry: M06-2X/6-311G*

States and conformations

All results from a given calculation for C₆H₆ (Benzene)