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	hartrees
Energy at 0K	-232.333368
Energy at 298.15K	-232.339739
HF Energy	-232.333368
Nuclear repulsion energy	204.055864

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	3192	3086	0.00	423.36	0.12	0.21
2	A_1g	1015	981	0.00	63.92	0.07	0.14
3	A_2g	1390	1344	0.00	0.00	0.75	0.86
4	A_2u	691	668	103.60	0.00	0.00	0.00
5	B_1u	3157	3051	0.00	0.00	0.00	0.00
6	B_1u	1031	996	0.00	0.00	0.00	0.00
7	B_2g	1022	988	0.00	0.00	0.75	0.86
8	B_2g	727	703	0.00	0.00	0.75	0.86
9	B_2u	1335	1291	0.00	0.00	0.00	0.00
10	B_2u	1177	1137	0.00	0.00	0.00	0.00
11	E_1g	868	839	0.00	0.29	0.75	0.86
11	E_1g	868	839	0.00	0.29	0.75	0.86
12	E_1u	3182	3076	39.37	0.00	0.00	0.00
12	E_1u	3182	3076	39.38	0.00	0.00	0.00
13	E_1u	1519	1468	7.95	0.00	0.00	0.00
13	E_1u	1519	1468	7.96	0.00	0.00	0.00
14	E_1u	1062	1027	4.72	0.00	0.00	0.00
14	E_1u	1062	1027	4.72	0.00	0.00	0.00
15	E_2g	3167	3061	0.00	137.28	0.75	0.86
15	E_2g	3167	3061	0.00	137.27	0.75	0.86
16	E_2g	1638	1583	0.00	9.75	0.75	0.86
16	E_2g	1638	1583	0.00	9.75	0.75	0.86
17	E_2g	1200	1160	0.00	6.28	0.75	0.86
17	E_2g	1200	1160	0.00	6.28	0.75	0.86
18	E_2g	624	603	0.00	3.60	0.75	0.86
18	E_2g	624	603	0.00	3.60	0.75	0.86
19	E_2u	989	956	0.00	0.00	0.00	0.00
19	E_2u	989	956	0.00	0.00	0.00	0.00
20	E_2u	415	401	0.00	0.00	0.00	0.00
20	E_2u	415	401	0.00	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.391
C2	1.204	0.695
C3	1.204	-0.695
C4	0.000	-1.391
C5	-1.204	-0.695
C6	-1.204	0.695
H7	0.000	2.473
H8	2.142	1.236
H9	2.142	-1.236
H10	0.000	-2.473
H11	-2.142	-1.236
H12	-2.142	1.236

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3907	2.4088	2.7815	2.4088	1.3907	1.0821	2.1471	3.3894	3.8635	3.3894	2.1471
C2	1.3907		1.3907	2.4088	2.7815	2.4088	2.1471	1.0821	2.1471	3.3894	3.8635	3.3894
C3	2.4088	1.3907		1.3907	2.4088	2.7815	3.3894	2.1471	1.0821	2.1471	3.3894	3.8635
C4	2.7815	2.4088	1.3907		1.3907	2.4088	3.8635	3.3894	2.1471	1.0821	2.1471	3.3894
C5	2.4088	2.7815	2.4088	1.3907		1.3907	3.3894	3.8635	3.3894	2.1471	1.0821	2.1471
C6	1.3907	2.4088	2.7815	2.4088	1.3907		2.1471	3.3894	3.8635	3.3894	2.1471	1.0821
H7	1.0821	2.1471	3.3894	3.8635	3.3894	2.1471		2.4728	4.2830	4.9456	4.2830	2.4728
H8	2.1471	1.0821	2.1471	3.3894	3.8635	3.3894	2.4728		2.4728	4.2830	4.9456	4.2830
H9	3.3894	2.1471	1.0821	2.1471	3.3894	3.8635	4.2830	2.4728		2.4728	4.2830	4.9456
H10	3.8635	3.3894	2.1471	1.0821	2.1471	3.3894	4.9456	4.2830	2.4728		2.4728	4.2830
H11	3.3894	3.8635	3.3894	2.1471	1.0821	2.1471	4.2830	4.9456	4.2830	2.4728		2.4728
H12	2.1471	3.3894	3.8635	3.3894	2.1471	1.0821	2.4728	4.2830	4.9456	4.2830	2.4728

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: B3LYP/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	-0.105
2	C	-0.105
3	C	-0.105
4	C	-0.105
5	C	-0.105
6	C	-0.105
7	H	0.105
8	H	0.105
9	H	0.105
10	H	0.105
11	H	0.105
12	H	0.105

<r²>	127.928
(<r²>)^1/2	11.311

All results from a given calculation for C6H6 (Benzene)

using model chemistry: B3LYP/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₆ (Benzene)