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	hartrees
Energy at 0K	-231.520329
Energy at 298.15K
HF Energy	-230.603208
Nuclear repulsion energy	208.641527

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	3244	3072	8.53	276.87	0.04	0.07
2	A₁	3151	2985	29.19	148.08	0.14	0.24
3	A₁	1589	1505	0.23	15.22	0.02	0.05
4	A₁	1184	1121	5.35	20.13	0.14	0.25
5	A₁	1045	989	1.90	9.26	0.74	0.85
6	A₁	973	922	4.32	9.26	0.27	0.42
7	A₁	886	839	0.79	5.21	0.73	0.84
8	A₁	816	772	84.40	4.89	0.08	0.16
9	A₁	391	370	5.52	9.71	0.64	0.78
10	A₂	3211	3041	0.00	163.91	0.75	0.86
11	A₂	1302	1233	0.00	6.08	0.75	0.86
12	A₂	1215	1151	0.00	8.74	0.75	0.86
13	A₂	981	929	0.00	0.28	0.75	0.86
14	A₂	885	839	0.00	0.41	0.75	0.86
15	A₂	777	736	0.00	2.07	0.75	0.86
16	A₂	321	304	0.00	2.01	0.75	0.86
17	B₁	3241	3070	41.33	69.28	0.75	0.86
18	B₁	1565	1482	5.58	1.48	0.75	0.86
19	B₁	1230	1165	1.60	1.67	0.75	0.86
20	B₁	1117	1058	0.77	0.25	0.75	0.86
21	B₁	1029	974	0.00	6.98	0.75	0.86
22	B₁	718	680	54.93	3.96	0.75	0.86
23	B₂	3212	3042	25.29	46.44	0.75	0.86
24	B₂	3145	2978	12.01	115.84	0.75	0.86
25	B₂	1303	1234	38.04	0.02	0.75	0.86
26	B₂	1168	1106	7.33	0.70	0.75	0.86
27	B₂	932	883	9.14	0.02	0.75	0.86
28	B₂	915	866	4.54	0.89	0.75	0.86
29	B₂	833	789	8.58	0.73	0.75	0.86
30	B₂	480	454	4.84	5.13	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.788	0.527
C2	0.000	-0.788	0.527
H3	0.000	1.344	1.467
H4	0.000	-1.344	1.467
C5	-1.296	0.675	-0.265
C6	1.296	0.675	-0.265
C7	1.296	-0.675	-0.265
C8	-1.296	-0.675	-0.265
H9	-1.936	1.425	-0.722
H10	1.936	1.425	-0.722
H11	1.936	-1.425	-0.722
H12	-1.936	-1.425	-0.722

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5753	1.0925	2.3300	1.5236	1.5236	2.1091	2.1091	2.3904	2.3904	3.1943	3.1943
C2	1.5753		2.3300	1.0925	2.1091	2.1091	1.5236	1.5236	3.1943	3.1943	2.3904	2.3904
H3	1.0925	2.3300		2.6887	2.2650	2.2650	2.9598	2.9598	2.9234	2.9234	4.0261	4.0261
H4	2.3300	1.0925	2.6887		2.9598	2.9598	2.2650	2.2650	4.0261	4.0261	2.9234	2.9234
C5	1.5236	2.1091	2.2650	2.9598		2.5928	2.9233	1.3501	1.0862	3.3493	3.8815	2.2423
C6	1.5236	2.1091	2.2650	2.9598	2.5928		1.3501	2.9233	3.3493	1.0862	2.2423	3.8815
C7	2.1091	1.5236	2.9598	2.2650	2.9233	1.3501		2.5928	3.8815	2.2423	1.0862	3.3493
C8	2.1091	1.5236	2.9598	2.2650	1.3501	2.9233	2.5928		2.2423	3.8815	3.3493	1.0862
H9	2.3904	3.1943	2.9234	4.0261	1.0862	3.3493	3.8815	2.2423		3.8715	4.8075	2.8501
H10	2.3904	3.1943	2.9234	4.0261	3.3493	1.0862	2.2423	3.8815	3.8715		2.8501	4.8075
H11	3.1943	2.3904	4.0261	2.9234	3.8815	2.2423	1.0862	3.3493	4.8075	2.8501		3.8715
H12	3.1943	2.3904	4.0261	2.9234	2.2423	3.8815	3.3493	1.0862	2.8501	4.8075	3.8715

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.635	C1	C2	H7	85.763
C1	C2	H8	85.763	C1	C5	H8	94.237
C1	C5	H9	131.951	C1	C6	H7	94.237
C1	C6	H10	131.951	C2	C1	C3	120.635
C2	C1	C5	85.763	C2	C1	C6	85.763
C2	H7	C6	94.237	C2	H7	H11	131.951
C2	H8	C5	94.237	C2	H8	H12	131.951
C3	C1	C5	119.027	C3	C1	C6	119.027
C4	C2	H7	119.027	C4	C2	H8	119.027
C5	C1	C6	116.612	C5	H8	H12	133.670
C6	H7	H11	133.670	H7	C6	H10	133.670
H8	C5	H9	133.670

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

using model chemistry: MP2=FULL/6-311G*

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

using model chemistry: MP2=FULL/6-311G*

States and conformations

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