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	hartrees
Energy at 0K	-232.088177
Energy at 298.15K
HF Energy	-232.088177
Nuclear repulsion energy	207.445600

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3120	3109	10.90	350.63	0.03	0.07
2	A₁	3017	3007	32.67	185.27	0.11	0.20
3	A₁	1562	1556	0.06	69.65	0.01	0.02
4	A₁	1130	1126	3.97	32.37	0.11	0.19
5	A₁	997	994	3.04	8.11	0.66	0.80
6	A₁	900	897	6.92	11.15	0.18	0.30
7	A₁	822	819	0.70	4.21	0.54	0.70
8	A₁	784	781	73.68	4.47	0.03	0.05
9	A₁	377	376	4.74	5.26	0.52	0.68
10	A₂	3088	3077	0.00	202.01	0.75	0.86
11	A₂	1236	1232	0.00	4.10	0.75	0.86
12	A₂	1162	1158	0.00	12.03	0.75	0.86
13	A₂	913	910	0.00	0.28	0.75	0.86
14	A₂	896	893	0.00	3.06	0.75	0.86
15	A₂	767	764	0.00	1.75	0.75	0.86
16	A₂	332	331	0.00	0.70	0.75	0.86
17	B₁	3117	3106	47.52	80.13	0.75	0.86
18	B₁	1536	1531	17.61	0.16	0.75	0.86
19	B₁	1156	1152	1.34	2.78	0.75	0.86
20	B₁	1064	1060	0.21	0.57	0.75	0.86
21	B₁	950	947	0.65	5.16	0.75	0.86
22	B₁	693	691	45.44	1.14	0.75	0.86
23	B₂	3089	3079	34.22	54.47	0.75	0.86
24	B₂	3011	3001	17.85	133.80	0.75	0.86
25	B₂	1256	1252	35.71	0.01	0.75	0.86
26	B₂	1120	1116	7.29	0.18	0.75	0.86
27	B₂	932	929	4.28	0.97	0.75	0.86
28	B₂	909	906	4.08	0.42	0.75	0.86
29	B₂	796	793	10.07	0.33	0.75	0.86
30	B₂	471	469	4.35	2.34	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.795	0.524
C2	0.000	-0.795	0.524
H3	0.000	1.362	1.460
H4	0.000	-1.362	1.460
C5	-1.314	0.672	-0.265
C6	1.314	0.672	-0.265
C7	1.314	-0.672	-0.265
C8	-1.314	-0.672	-0.265
H9	-1.963	1.423	-0.710
H10	1.963	1.423	-0.710
H11	1.963	-1.423	-0.710
H12	-1.963	-1.423	-0.710

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5897	1.0945	2.3513	1.5377	1.5377	2.1217	2.1217	2.4023	2.4023	3.2087	3.2087
C2	1.5897		2.3513	1.0945	2.1217	2.1217	1.5377	1.5377	3.2087	3.2087	2.4023	2.4023
H3	1.0945	2.3513		2.7245	2.2757	2.2757	2.9734	2.9734	2.9265	2.9265	4.0398	4.0398
H4	2.3513	1.0945	2.7245		2.9734	2.9734	2.2757	2.2757	4.0398	4.0398	2.9265	2.9265
C5	1.5377	2.1217	2.2757	2.9734		2.6278	2.9517	1.3443	1.0877	3.3913	3.9150	2.2383
C6	1.5377	2.1217	2.2757	2.9734	2.6278		1.3443	2.9517	3.3913	1.0877	2.2383	3.9150
C7	2.1217	1.5377	2.9734	2.2757	2.9517	1.3443		2.6278	3.9150	2.2383	1.0877	3.3913
C8	2.1217	1.5377	2.9734	2.2757	1.3443	2.9517	2.6278		2.2383	3.9150	3.3913	1.0877
H9	2.4023	3.2087	2.9265	4.0398	1.0877	3.3913	3.9150	2.2383		3.9263	4.8496	2.8465
H10	2.4023	3.2087	2.9265	4.0398	3.3913	1.0877	2.2383	3.9150	3.9263		2.8465	4.8496
H11	3.2087	2.4023	4.0398	2.9265	3.9150	2.2383	1.0877	3.3913	4.8496	2.8465		3.9263
H12	3.2087	2.4023	4.0398	2.9265	2.2383	3.9150	3.3913	1.0877	2.8465	4.8496	3.9263

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.227	C1	C2	H7	85.424
C1	C2	H8	85.424	C1	C5	H8	94.576
C1	C5	H9	131.657	C1	C6	H7	94.576
C1	C6	H10	131.657	C2	C1	C3	121.227
C2	C1	C5	85.424	C2	C1	C6	85.424
C2	H7	C6	94.576	C2	H7	H11	131.657
C2	H8	C5	94.576	C2	H8	H12	131.657
C3	C1	C5	118.704	C3	C1	C6	118.704
C4	C2	H7	118.704	C4	C2	H8	118.704
C5	C1	C6	117.408	C5	H8	H12	133.671
C6	H7	H11	133.671	H7	C6	H10	133.671
H8	C5	H9	133.671

All results from a given calculation for C₆H₆ (Dewar Benzene)

using model chemistry: BLYP/aug-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	0.016
2	C	0.016
3	H	0.288
4	H	0.288
5	C	-0.571
6	C	-0.571
7	C	-0.571
8	C	-0.571
9	H	0.419
10	H	0.419
11	H	0.419
12	H	0.419

<r²>	120.684
(<r²>)^1/2	10.986

All results from a given calculation for C6H6 (Dewar Benzene)

using model chemistry: BLYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₆ (Dewar Benzene)