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	hartrees
Energy at 0K	-232.217665
Energy at 298.15K	-232.224005
HF Energy	-232.217665
Nuclear repulsion energy	203.367468

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	3230	3096	0.00	414.54	0.10	0.17
2	A_1g	1029	986	0.00	87.88	0.03	0.06
3	A_2g	1358	1301	0.00	0.00	0.75	0.86
4	A_2u	686	657	115.77	0.00	0.00	0.00
5	B_1u	3196	3063	0.00	0.00	0.00	0.00
6	B_1u	1005	963	0.00	0.00	0.00	0.00
7	B_2g	1006	964	0.00	0.00	0.75	0.86
8	B_2g	719	689	0.00	0.00	0.75	0.86
9	B_2u	1381	1324	0.00	0.00	0.00	0.00
10	B_2u	1167	1118	0.00	0.00	0.00	0.00
11	E_1g	863	827	0.00	0.79	0.75	0.86
11	E_1g	863	827	0.00	0.78	0.75	0.86
12	E_1u	3220	3086	32.25	0.00	0.00	0.00
12	E_1u	3220	3086	32.25	0.00	0.00	0.00
13	E_1u	1506	1443	6.93	0.00	0.00	0.00
13	E_1u	1506	1443	6.93	0.00	0.00	0.00
14	E_1u	1068	1023	6.21	0.00	0.00	0.00
14	E_1u	1068	1023	6.21	0.00	0.00	0.00
15	E_2g	3205	3071	0.00	123.90	0.75	0.86
15	E_2g	3205	3071	0.00	123.94	0.75	0.86
16	E_2g	1662	1593	0.00	11.92	0.75	0.86
16	E_2g	1662	1593	0.00	11.95	0.75	0.86
17	E_2g	1194	1144	0.00	6.15	0.75	0.86
17	E_2g	1194	1144	0.00	6.13	0.75	0.86
18	E_2g	615	589	0.00	2.21	0.75	0.86
18	E_2g	615	589	0.00	2.23	0.75	0.86
19	E_2u	987	946	0.00	0.00	0.00	0.00
19	E_2u	987	946	0.00	0.00	0.00	0.00
20	E_2u	410	393	0.00	0.00	0.00	0.00
20	E_2u	410	393	0.00	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.395
C2	1.208	0.697
C3	1.208	-0.697
C4	0.000	-1.395
C5	-1.208	-0.697
C6	-1.208	0.697
H7	0.000	2.484
H8	2.151	1.242
H9	2.151	-1.242
H10	0.000	-2.484
H11	-2.151	-1.242
H12	-2.151	1.242

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3946	2.4154	2.7891	2.4154	1.3946	1.0896	2.1568	3.4030	3.8787	3.4030	2.1568
C2	1.3946		1.3946	2.4154	2.7891	2.4154	2.1568	1.0896	2.1568	3.4030	3.8787	3.4030
C3	2.4154	1.3946		1.3946	2.4154	2.7891	3.4030	2.1568	1.0896	2.1568	3.4030	3.8787
C4	2.7891	2.4154	1.3946		1.3946	2.4154	3.8787	3.4030	2.1568	1.0896	2.1568	3.4030
C5	2.4154	2.7891	2.4154	1.3946		1.3946	3.4030	3.8787	3.4030	2.1568	1.0896	2.1568
C6	1.3946	2.4154	2.7891	2.4154	1.3946		2.1568	3.4030	3.8787	3.4030	2.1568	1.0896
H7	1.0896	2.1568	3.4030	3.8787	3.4030	2.1568		2.4842	4.3027	4.9684	4.3027	2.4842
H8	2.1568	1.0896	2.1568	3.4030	3.8787	3.4030	2.4842		2.4842	4.3027	4.9684	4.3027
H9	3.4030	2.1568	1.0896	2.1568	3.4030	3.8787	4.3027	2.4842		2.4842	4.3027	4.9684
H10	3.8787	3.4030	2.1568	1.0896	2.1568	3.4030	4.9684	4.3027	2.4842		2.4842	4.3027
H11	3.4030	3.8787	3.4030	2.1568	1.0896	2.1568	4.3027	4.9684	4.3027	2.4842		2.4842
H12	2.1568	3.4030	3.8787	3.4030	2.1568	1.0896	2.4842	4.3027	4.9684	4.3027	2.4842

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: mPW1PW91/aug-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	0.563
2	C	0.563
3	C	0.563
4	C	0.563
5	C	0.563
6	C	0.563
7	H	-0.563
8	H	-0.563
9	H	-0.563
10	H	-0.563
11	H	-0.563
12	H	-0.563

<r²>	128.572
(<r²>)^1/2	11.339

All results from a given calculation for C6H6 (Benzene)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Benzene)