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	hartrees
Energy at 0K	-228.126903
Energy at 298.15K
HF Energy	-227.760692
Nuclear repulsion energy	205.364561

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	3548	3154	0.07	114.13	0.03	0.07
2	A₁	3470	3084	2.20	52.27	0.20	0.33
3	A₁	1686	1498	0.01	5.13	0.20	0.34
4	A₁	1309	1163	0.34	8.10	0.39	0.56
5	A₁	1146	1019	0.63	15.46	0.62	0.77
6	A₁	1053	936	3.75	18.61	0.39	0.56
7	A₁	967	859	0.01	6.51	0.58	0.73
8	A₁	861	765	25.25	3.32	0.38	0.55
9	A₁	411	365	0.36	6.62	0.68	0.81
10	A₂	3509	3119	0.00	74.40	0.75	0.86
11	A₂	1453	1292	0.00	5.85	0.75	0.86
12	A₂	1319	1173	0.00	8.48	0.75	0.86
13	A₂	1064	946	0.00	0.14	0.75	0.86
14	A₂	987	877	0.00	0.23	0.75	0.86
15	A₂	859	764	0.00	5.63	0.75	0.86
16	A₂	358	318	0.00	1.40	0.75	0.86
17	B₁	3546	3152	0.61	22.77	0.75	0.86
18	B₁	1662	1477	2.77	0.48	0.75	0.86
19	B₁	1361	1210	4.67	2.16	0.75	0.86
20	B₁	1190	1058	4.99	0.85	0.75	0.86
21	B₁	1110	987	2.11	13.61	0.75	0.86
22	B₁	775	689	15.99	2.77	0.75	0.86
23	B₂	3509	3119	4.31	15.82	0.75	0.86
24	B₂	3459	3075	0.47	54.27	0.75	0.86
25	B₂	1436	1276	14.24	0.04	0.75	0.86
26	B₂	1279	1137	0.76	1.08	0.75	0.86
27	B₂	1034	919	7.50	0.47	0.75	0.86
28	B₂	1003	892	0.39	0.08	0.75	0.86
29	B₂	933	829	0.07	2.41	0.75	0.86
30	B₂	553	491	2.76	4.18	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.800	0.546
C2	0.000	-0.800	0.546
H3	0.000	1.393	1.480
H4	0.000	-1.393	1.480
C5	-1.316	0.681	-0.275
C6	1.316	0.681	-0.275
C7	1.316	-0.681	-0.275
C8	-1.316	-0.681	-0.275
H9	-1.966	1.442	-0.731
H10	1.966	1.442	-0.731
H11	1.966	-1.442	-0.731
H12	-1.966	-1.442	-0.731

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5990	1.1066	2.3829	1.5557	1.5557	2.1444	2.1444	2.4310	2.4310	3.2438	3.2438
C2	1.5990		2.3829	1.1066	2.1444	2.1444	1.5557	1.5557	3.2438	3.2438	2.4310	2.4310
H3	1.1066	2.3829		2.7853	2.3062	2.3062	3.0188	3.0188	2.9595	2.9595	4.0980	4.0980
H4	2.3829	1.1066	2.7853		3.0188	3.0188	2.3062	2.3062	4.0980	4.0980	2.9595	2.9595
C5	1.5557	2.1444	2.3062	3.0188		2.6327	2.9643	1.3624	1.1000	3.4001	3.9359	2.2672
C6	1.5557	2.1444	2.3062	3.0188	2.6327		1.3624	2.9643	3.4001	1.1000	2.2672	3.9359
C7	2.1444	1.5557	3.0188	2.3062	2.9643	1.3624		2.6327	3.9359	2.2672	1.1000	3.4001
C8	2.1444	1.5557	3.0188	2.3062	1.3624	2.9643	2.6327		2.2672	3.9359	3.4001	1.1000
H9	2.4310	3.2438	2.9595	4.0980	1.1000	3.4001	3.9359	2.2672		3.9318	4.8765	2.8847
H10	2.4310	3.2438	2.9595	4.0980	3.4001	1.1000	2.2672	3.9359	3.9318		2.8847	4.8765
H11	3.2438	2.4310	4.0980	2.9595	3.9359	2.2672	1.1000	3.4001	4.8765	2.8847		3.9318
H12	3.2438	2.4310	4.0980	2.9595	2.2672	3.9359	3.4001	1.1000	2.8847	4.8765	3.9318

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.411	C1	C2	H7	85.638
C1	C2	H8	85.638	C1	C5	H8	94.362
C1	C5	H9	131.765	C1	C6	H7	94.362
C1	C6	H10	131.765	C2	C1	C3	122.411
C2	C1	C5	85.638	C2	C1	C6	85.638
C2	H7	C6	94.362	C2	H7	H11	131.765
C2	H8	C5	94.362	C2	H8	H12	131.765
C3	C1	C5	119.084	C3	C1	C6	119.084
C4	C2	H7	119.084	C4	C2	H8	119.084
C5	C1	C6	115.591	C5	H8	H12	133.788
C6	H7	H11	133.788	H7	C6	H10	133.788
H8	C5	H9	133.788

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

using model chemistry: MP2=FULL/STO-3G

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/STO-3G

States and conformations

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