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	hartrees
Energy at 0K	-232.249258
Energy at 298.15K	-232.255654
HF Energy	-232.249258
Nuclear repulsion energy	204.483317

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	3225	3081	0.00	407.40	0.10	0.18
2	A_1g	1030	984	0.00	70.73	0.05	0.09
3	A_2g	1390	1328	0.00	0.00	0.75	0.86
4	A_2u	699	668	115.81	0.00	0.00	0.00
5	B_1u	3189	3046	0.00	0.00	0.00	0.00
6	B_1u	1032	986	0.00	0.00	0.00	0.00
7	B_2g	1039	992	0.00	0.00	0.75	0.86
8	B_2g	733	700	0.00	0.00	0.75	0.86
9	B_2u	1340	1280	0.00	0.00	0.00	0.00
10	B_2u	1179	1126	0.00	0.00	0.00	0.00
11	E_1g	882	843	0.00	0.07	0.75	0.86
11	E_1g	882	843	0.00	0.07	0.75	0.86
12	E_1u	3215	3071	30.07	0.00	0.00	0.00
12	E_1u	3215	3071	30.15	0.00	0.00	0.00
13	E_1u	1530	1461	8.41	0.00	0.00	0.00
13	E_1u	1530	1461	8.41	0.00	0.00	0.00
14	E_1u	1073	1025	5.91	0.00	0.00	0.00
14	E_1u	1073	1025	5.91	0.00	0.00	0.00
15	E_2g	3199	3055	0.00	123.03	0.75	0.86
15	E_2g	3199	3055	0.00	122.70	0.75	0.86
16	E_2g	1670	1595	0.00	10.18	0.75	0.86
16	E_2g	1670	1595	0.00	10.24	0.75	0.86
17	E_2g	1209	1155	0.00	5.86	0.75	0.86
17	E_2g	1209	1155	0.00	5.85	0.75	0.86
18	E_2g	628	600	0.00	3.87	0.75	0.86
18	E_2g	628	600	0.00	3.82	0.75	0.86
19	E_2u	1013	967	0.00	0.00	0.00	0.00
19	E_2u	1013	967	0.00	0.00	0.00	0.00
20	E_2u	417	398	0.00	0.00	0.00	0.00
20	E_2u	417	398	0.00	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.387
C2	1.201	0.694
C3	1.201	-0.694
C4	0.000	-1.387
C5	-1.201	-0.694
C6	-1.201	0.694
H7	0.000	2.469
H8	2.139	1.235
H9	2.139	-1.235
H10	0.000	-2.469
H11	-2.139	-1.235
H12	-2.139	1.235

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3873	2.4029	2.7746	2.4029	1.3873	1.0821	2.1440	3.3836	3.8567	3.3836	2.1440
C2	1.3873		1.3873	2.4029	2.7746	2.4029	2.1440	1.0821	2.1440	3.3836	3.8567	3.3836
C3	2.4029	1.3873		1.3873	2.4029	2.7746	3.3836	2.1440	1.0821	2.1440	3.3836	3.8567
C4	2.7746	2.4029	1.3873		1.3873	2.4029	3.8567	3.3836	2.1440	1.0821	2.1440	3.3836
C5	2.4029	2.7746	2.4029	1.3873		1.3873	3.3836	3.8567	3.3836	2.1440	1.0821	2.1440
C6	1.3873	2.4029	2.7746	2.4029	1.3873		2.1440	3.3836	3.8567	3.3836	2.1440	1.0821
H7	1.0821	2.1440	3.3836	3.8567	3.3836	2.1440		2.4694	4.2772	4.9389	4.2772	2.4694
H8	2.1440	1.0821	2.1440	3.3836	3.8567	3.3836	2.4694		2.4694	4.2772	4.9389	4.2772
H9	3.3836	2.1440	1.0821	2.1440	3.3836	3.8567	4.2772	2.4694		2.4694	4.2772	4.9389
H10	3.8567	3.3836	2.1440	1.0821	2.1440	3.3836	4.9389	4.2772	2.4694		2.4694	4.2772
H11	3.3836	3.8567	3.3836	2.1440	1.0821	2.1440	4.2772	4.9389	4.2772	2.4694		2.4694
H12	2.1440	3.3836	3.8567	3.3836	2.1440	1.0821	2.4694	4.2772	4.9389	4.2772	2.4694

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: wB97X-D/Def2TZVPP

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	-0.119
2	C	-0.119
3	C	-0.119
4	C	-0.119
5	C	-0.119
6	C	-0.119
7	H	0.119
8	H	0.119
9	H	0.119
10	H	0.119
11	H	0.119
12	H	0.119

<r²>	127.281
(<r²>)^1/2	11.282

All results from a given calculation for C6H6 (Benzene)

using model chemistry: wB97X-D/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₆ (Benzene)