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	hartrees
Energy at 0K	-232.185862
Energy at 298.15K	-232.192208
HF Energy	-232.185862
Nuclear repulsion energy	203.092775

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	3211	3211	0.00	803.84	0.10	0.18
2	A_1g	1021	1021	0.00	91.68	0.05	0.10
3	A_2g	1355	1355	0.00	0.00	0.75	0.86
4	A_2u	688	688	112.77	0.00	0.00	0.00
5	B_1u	3175	3175	0.00	0.00	0.00	0.00
6	B_1u	1003	1003	0.00	0.00	0.00	0.00
7	B_2g	1019	1019	0.00	0.00	0.75	0.86
8	B_2g	715	715	0.00	0.00	0.75	0.86
9	B_2u	1374	1374	0.00	0.00	0.00	0.00
10	B_2u	1163	1163	0.00	0.00	0.00	0.00
11	E_1g	868	868	0.00	5.75	0.75	0.86
11	E_1g	868	868	0.00	5.73	0.75	0.86
12	E_1u	3201	3201	33.45	0.00	0.00	0.00
12	E_1u	3201	3201	33.46	0.00	0.00	0.00
13	E_1u	1500	1500	6.63	0.00	0.00	0.00
13	E_1u	1500	1500	6.63	0.00	0.00	0.00
14	E_1u	1062	1062	6.04	0.00	0.00	0.00
14	E_1u	1062	1062	6.04	0.00	0.00	0.00
15	E_2g	3186	3186	0.00	87.38	0.75	0.86
15	E_2g	3186	3186	0.00	88.21	0.75	0.86
16	E_2g	1650	1650	0.00	24.31	0.75	0.86
16	E_2g	1650	1650	0.00	24.19	0.75	0.86
17	E_2g	1188	1188	0.00	3.19	0.75	0.86
17	E_2g	1188	1188	0.00	3.09	0.75	0.86
18	E_2g	614	614	0.00	1.59	0.75	0.86
18	E_2g	614	614	0.00	1.51	0.75	0.86
19	E_2u	993	993	0.00	0.00	0.00	0.00
19	E_2u	993	993	0.00	0.00	0.00	0.00
20	E_2u	411	411	0.00	0.00	0.00	0.00
20	E_2u	411	411	0.00	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.397
C2	1.209	0.698
C3	1.209	-0.698
C4	0.000	-1.397
C5	-1.209	-0.698
C6	-1.209	0.698
H7	0.000	2.487
H8	2.154	1.244
H9	2.154	-1.244
H10	0.000	-2.487
H11	-2.154	-1.244
H12	-2.154	1.244

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3966	2.4190	2.7932	2.4190	1.3966	1.0904	2.1593	3.4072	3.8836	3.4072	2.1593
C2	1.3966		1.3966	2.4190	2.7932	2.4190	2.1593	1.0904	2.1593	3.4072	3.8836	3.4072
C3	2.4190	1.3966		1.3966	2.4190	2.7932	3.4072	2.1593	1.0904	2.1593	3.4072	3.8836
C4	2.7932	2.4190	1.3966		1.3966	2.4190	3.8836	3.4072	2.1593	1.0904	2.1593	3.4072
C5	2.4190	2.7932	2.4190	1.3966		1.3966	3.4072	3.8836	3.4072	2.1593	1.0904	2.1593
C6	1.3966	2.4190	2.7932	2.4190	1.3966		2.1593	3.4072	3.8836	3.4072	2.1593	1.0904
H7	1.0904	2.1593	3.4072	3.8836	3.4072	2.1593		2.4870	4.3077	4.9741	4.3077	2.4870
H8	2.1593	1.0904	2.1593	3.4072	3.8836	3.4072	2.4870		2.4870	4.3077	4.9741	4.3077
H9	3.4072	2.1593	1.0904	2.1593	3.4072	3.8836	4.3077	2.4870		2.4870	4.3077	4.9741
H10	3.8836	3.4072	2.1593	1.0904	2.1593	3.4072	4.9741	4.3077	2.4870		2.4870	4.3077
H11	3.4072	3.8836	3.4072	2.1593	1.0904	2.1593	4.3077	4.9741	4.3077	2.4870		2.4870
H12	2.1593	3.4072	3.8836	3.4072	2.1593	1.0904	2.4870	4.3077	4.9741	4.3077	2.4870

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/daug-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	0.973
2	C	0.973
3	C	0.973
4	C	0.973
5	C	0.973
6	C	0.973
7	H	-0.973
8	H	-0.973
9	H	-0.973
10	H	-0.973
11	H	-0.973
12	H	-0.973

<r²>	128.881
(<r²>)^1/2	11.353

All results from a given calculation for C6H6 (Benzene)

using model chemistry: B3PW91/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Benzene)