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	hartrees
Energy at 0K	-230.623475
Energy at 298.15K	-230.629903
HF Energy	-230.446855
Nuclear repulsion energy	202.946222

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	3238	3238	0.00	315.18	0.10	0.18
2	A_1g	1009	1009	0.00	50.32	0.11	0.21
3	A_2g	1443	1443	0.00	0.00	0.75	0.86
4	A_2u	700	700	121.10	0.00	0.00	0.00
5	B_1u	3199	3199	0.00	0.00	0.75	0.86
6	B_1u	1070	1070	0.00	0.00	0.00	0.00
7	B_2g	1019	1019	0.00	0.00	0.75	0.86
8	B_2g	741	741	0.00	0.00	0.00	0.00
9	B_2u	1317	1317	0.00	0.00	0.00	0.00
10	B_2u	1235	1235	0.00	0.00	0.00	0.00
11	E_1g	878	878	0.00	6.60	0.75	0.86
11	E_1g	878	878	0.00	6.60	0.75	0.86
12	E_1u	3225	3225	32.07	0.00	0.00	0.00
12	E_1u	3225	3225	32.07	0.00	0.00	0.00
13	E_1u	1544	1544	11.81	0.00	0.00	0.00
13	E_1u	1544	1544	11.82	0.00	0.00	0.00
14	E_1u	1068	1068	3.56	0.00	0.00	0.00
14	E_1u	1068	1068	3.56	0.00	0.00	0.00
15	E_2g	3208	3208	0.00	117.47	0.75	0.86
15	E_2g	3208	3208	0.00	117.47	0.75	0.86
16	E_2g	1623	1623	0.00	12.71	0.75	0.86
16	E_2g	1623	1623	0.00	12.71	0.75	0.86
17	E_2g	1246	1246	0.00	7.79	0.75	0.86
17	E_2g	1246	1246	0.00	7.79	0.75	0.86
18	E_2g	650	650	0.00	3.41	0.75	0.86
18	E_2g	650	650	0.00	3.41	0.75	0.86
19	E_2u	994	994	0.00	0.00	0.00	0.00
19	E_2u	994	994	0.00	0.00	0.00	0.00
20	E_2u	422	422	0.00	0.00	0.00	0.00
20	E_2u	422	422	0.00	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.399
C2	1.212	0.700
C3	1.212	-0.700
C4	0.000	-1.399
C5	-1.212	-0.700
C6	-1.212	0.700
H7	0.000	2.483
H8	2.150	1.241
H9	2.150	-1.241
H10	0.000	-2.483
H11	-2.150	-1.241
H12	-2.150	1.241

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3994	2.4239	2.7989	2.4239	1.3994	1.0832	2.1558	3.4053	3.8821	3.4053	2.1558
C2	1.3994		1.3994	2.4239	2.7989	2.4239	2.1558	1.0832	2.1558	3.4053	3.8821	3.4053
C3	2.4239	1.3994		1.3994	2.4239	2.7989	3.4053	2.1558	1.0832	2.1558	3.4053	3.8821
C4	2.7989	2.4239	1.3994		1.3994	2.4239	3.8821	3.4053	2.1558	1.0832	2.1558	3.4053
C5	2.4239	2.7989	2.4239	1.3994		1.3994	3.4053	3.8821	3.4053	2.1558	1.0832	2.1558
C6	1.3994	2.4239	2.7989	2.4239	1.3994		2.1558	3.4053	3.8821	3.4053	2.1558	1.0832
H7	1.0832	2.1558	3.4053	3.8821	3.4053	2.1558		2.4827	4.3001	4.9653	4.3001	2.4827
H8	2.1558	1.0832	2.1558	3.4053	3.8821	3.4053	2.4827		2.4827	4.3001	4.9653	4.3001
H9	3.4053	2.1558	1.0832	2.1558	3.4053	3.8821	4.3001	2.4827		2.4827	4.3001	4.9653
H10	3.8821	3.4053	2.1558	1.0832	2.1558	3.4053	4.9653	4.3001	2.4827		2.4827	4.3001
H11	3.4053	3.8821	3.4053	2.1558	1.0832	2.1558	4.3001	4.9653	4.3001	2.4827		2.4827
H12	2.1558	3.4053	3.8821	3.4053	2.1558	1.0832	2.4827	4.3001	4.9653	4.3001	2.4827

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: B2PLYP/3-21G

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	-0.194
2	C	-0.194
3	C	-0.194
4	C	-0.194
5	C	-0.194
6	C	-0.194
7	H	0.194
8	H	0.194
9	H	0.194
10	H	0.194
11	H	0.194
12	H	0.194

<r²>	128.989
(<r²>)^1/2	11.357

All results from a given calculation for C6H6 (Benzene)

using model chemistry: B2PLYP/3-21G

States and conformations

All results from a given calculation for C₆H₆ (Benzene)