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	hartrees
Energy at 0K	-231.732035
Energy at 298.15K
HF Energy	-230.643000
Nuclear repulsion energy	209.901364

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	3241	3241	6.61	330.16	0.02	0.05
2	A₁	3158	3158	18.60	151.42	0.11	0.20
3	A₁	1592	1592	0.17	44.52	0.01	0.01
4	A₁	1174	1174	4.17	33.72	0.08	0.15
5	A₁	1032	1032	2.76	5.19	0.70	0.82
6	A₁	967	967	3.01	11.59	0.22	0.36
7	A₁	871	871	2.30	3.70	0.44	0.62
8	A₁	830	830	74.52	3.48	0.01	0.02
9	A₁	391	391	4.55	3.41	0.54	0.70
10	A₂	3204	3204	0.00	152.62	0.75	0.86
11	A₂	1283	1283	0.00	4.72	0.75	0.86
12	A₂	1180	1180	0.00	9.03	0.75	0.86
13	A₂	976	976	0.00	0.34	0.75	0.86
14	A₂	942	942	0.00	1.21	0.75	0.86
15	A₂	778	778	0.00	1.33	0.75	0.86
16	A₂	327	327	0.00	0.60	0.75	0.86
17	B₁	3239	3239	32.12	62.11	0.75	0.86
18	B₁	1568	1568	10.69	0.08	0.75	0.86
19	B₁	1211	1211	1.88	1.08	0.75	0.86
20	B₁	1108	1108	0.39	0.08	0.75	0.86
21	B₁	1025	1025	0.02	5.47	0.75	0.86
22	B₁	732	732	48.00	0.92	0.75	0.86
23	B₂	3206	3206	18.01	39.13	0.75	0.86
24	B₂	3151	3151	8.19	109.86	0.75	0.86
25	B₂	1294	1294	36.03	0.00	0.75	0.86
26	B₂	1148	1148	6.17	0.15	0.75	0.86
27	B₂	969	969	2.25	0.73	0.75	0.86
28	B₂	922	922	10.57	0.13	0.75	0.86
29	B₂	842	842	8.55	0.16	0.75	0.86
30	B₂	480	480	4.15	1.94	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.785	0.526
C2	0.000	-0.785	0.526
H3	0.000	1.339	1.458
H4	0.000	-1.339	1.458
C5	-1.287	0.671	-0.265
C6	1.287	0.671	-0.265
C7	1.287	-0.671	-0.265
C8	-1.287	-0.671	-0.265
H9	-1.923	1.415	-0.718
H10	1.923	1.415	-0.718
H11	1.923	-1.415	-0.718
H12	-1.923	-1.415	-0.718

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5701	1.0849	2.3198	1.5145	1.5145	2.0977	2.0977	2.3752	2.3752	3.1757	3.1757
C2	1.5701		2.3198	1.0849	2.0977	2.0977	1.5145	1.5145	3.1757	3.1757	2.3752	2.3752
H3	1.0849	2.3198		2.6779	2.2520	2.2520	2.9436	2.9436	2.9052	2.9052	4.0024	4.0024
H4	2.3198	1.0849	2.6779		2.9436	2.9436	2.2520	2.2520	4.0024	4.0024	2.9052	2.9052
C5	1.5145	2.0977	2.2520	2.9436		2.5737	2.9025	1.3419	1.0788	3.3262	3.8551	2.2275
C6	1.5145	2.0977	2.2520	2.9436	2.5737		1.3419	2.9025	3.3262	1.0788	2.2275	3.8551
C7	2.0977	1.5145	2.9436	2.2520	2.9025	1.3419		2.5737	3.8551	2.2275	1.0788	3.3262
C8	2.0977	1.5145	2.9436	2.2520	1.3419	2.9025	2.5737		2.2275	3.8551	3.3262	1.0788
H9	2.3752	3.1757	2.9052	4.0024	1.0788	3.3262	3.8551	2.2275		3.8466	4.7756	2.8302
H10	2.3752	3.1757	2.9052	4.0024	3.3262	1.0788	2.2275	3.8551	3.8466		2.8302	4.7756
H11	3.1757	2.3752	4.0024	2.9052	3.8551	2.2275	1.0788	3.3262	4.7756	2.8302		3.8466
H12	3.1757	2.3752	4.0024	2.9052	2.2275	3.8551	3.3262	1.0788	2.8302	4.7756	3.8466

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.700	C1	C2	H7	85.679
C1	C2	H8	85.679	C1	C5	H8	94.321
C1	C5	H9	131.941	C1	C6	H7	94.321
C1	C6	H10	131.941	C2	C1	C3	120.700
C2	C1	C5	85.679	C2	C1	C6	85.679
C2	H7	C6	94.321	C2	H7	H11	131.941
C2	H8	C5	94.321	C2	H8	H12	131.941
C3	C1	C5	119.155	C3	C1	C6	119.155
C4	C2	H7	119.155	C4	C2	H8	119.155
C5	C1	C6	116.359	C5	H8	H12	133.611
C6	H7	H11	133.611	H7	C6	H10	133.611
H8	C5	H9	133.611

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

using model chemistry: MP2=FULL/daug-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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All results from a given calculation for C6H6 (Dewar Benzene)

using model chemistry: MP2=FULL/daug-cc-pVTZ

States and conformations

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