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	hartrees
Energy at 0K	-231.773462
Energy at 298.15K
HF Energy	-231.773462
Nuclear repulsion energy	207.963791

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	3292	3147	6.35	260.54	0.03	0.06
2	A₁	3176	3036	27.03	135.70	0.16	0.27
3	A₁	1651	1578	0.17	27.43	0.07	0.13
4	A₁	1196	1143	5.41	20.56	0.21	0.34
5	A₁	1062	1015	2.74	14.66	0.75	0.85
6	A₁	969	926	10.91	11.60	0.27	0.43
7	A₁	883	844	0.05	6.95	0.75	0.85
8	A₁	842	804	91.44	7.29	0.09	0.17
9	A₁	402	384	4.92	12.68	0.63	0.77
10	A₂	3251	3108	0.00	154.72	0.75	0.86
11	A₂	1312	1254	0.00	3.96	0.75	0.86
12	A₂	1236	1181	0.00	14.62	0.75	0.86
13	A₂	980	937	0.00	0.09	0.75	0.86
14	A₂	963	921	0.00	0.42	0.75	0.86
15	A₂	805	770	0.00	4.46	0.75	0.86
16	A₂	346	331	0.00	3.08	0.75	0.86
17	B₁	3288	3143	41.75	53.39	0.75	0.86
18	B₁	1623	1552	6.43	2.60	0.75	0.86
19	B₁	1232	1178	0.12	3.74	0.75	0.86
20	B₁	1124	1075	0.58	0.01	0.75	0.86
21	B₁	1031	985	0.11	9.10	0.75	0.86
22	B₁	757	724	57.49	4.69	0.75	0.86
23	B₂	3253	3110	19.63	39.93	0.75	0.86
24	B₂	3166	3026	13.40	119.13	0.75	0.86
25	B₂	1324	1265	35.35	0.00	0.75	0.86
26	B₂	1188	1136	11.49	0.80	0.75	0.86
27	B₂	995	951	2.78	1.03	0.75	0.86
28	B₂	959	917	6.72	0.20	0.75	0.86
29	B₂	854	816	11.22	2.27	0.75	0.86
30	B₂	502	480	6.08	7.32	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.793	0.527
C2	0.000	-0.793	0.527
H3	0.000	1.362	1.457
H4	0.000	-1.362	1.457
C5	-1.306	0.673	-0.267
C6	1.306	0.673	-0.267
C7	1.306	-0.673	-0.267
C8	-1.306	-0.673	-0.267
H9	-1.950	1.423	-0.709
H10	1.950	1.423	-0.709
H11	1.950	-1.423	-0.709
H12	-1.950	-1.423	-0.709

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5862	1.0906	2.3475	1.5332	1.5332	2.1180	2.1180	2.3928	2.3928	3.2001	3.2001
C2	1.5862		2.3475	1.0906	2.1180	2.1180	1.5332	1.5332	3.2001	3.2001	2.3928	2.3928
H3	1.0906	2.3475		2.7242	2.2703	2.2703	2.9700	2.9700	2.9149	2.9149	4.0313	4.0313
H4	2.3475	1.0906	2.7242		2.9700	2.9700	2.2703	2.2703	4.0313	4.0313	2.9149	2.9149
C5	1.5332	2.1180	2.2703	2.9700		2.6123	2.9387	1.3459	1.0827	3.3703	3.8974	2.2369
C6	1.5332	2.1180	2.2703	2.9700	2.6123		1.3459	2.9387	3.3703	1.0827	2.2369	3.8974
C7	2.1180	1.5332	2.9700	2.2703	2.9387	1.3459		2.6123	3.8974	2.2369	1.0827	3.3703
C8	2.1180	1.5332	2.9700	2.2703	1.3459	2.9387	2.6123		2.2369	3.8974	3.3703	1.0827
H9	2.3928	3.2001	2.9149	4.0313	1.0827	3.3703	3.8974	2.2369		3.8994	4.8279	2.8466
H10	2.3928	3.2001	2.9149	4.0313	3.3703	1.0827	2.2369	3.8974	3.8994		2.8466	4.8279
H11	3.2001	2.3928	4.0313	2.9149	3.8974	2.2369	1.0827	3.3703	4.8279	2.8466		3.8994
H12	3.2001	2.3928	4.0313	2.9149	2.2369	3.8974	3.3703	1.0827	2.8466	4.8279	3.8994

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.448	C1	C2	H7	85.506
C1	C2	H8	85.506	C1	C5	H8	94.494
C1	C5	H9	131.551	C1	C6	H7	94.494
C1	C6	H10	131.551	C2	C1	C3	121.448
C2	C1	C5	85.506	C2	C1	C6	85.506
C2	H7	C6	94.494	C2	H7	H11	131.551
C2	H8	C5	94.494	C2	H8	H12	131.551
C3	C1	C5	118.858	C3	C1	C6	118.858
C4	C2	H7	118.858	C4	C2	H8	118.858
C5	C1	C6	116.837	C5	H8	H12	133.870
C6	H7	H11	133.870	H7	C6	H10	133.870
H8	C5	H9	133.870

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

using model chemistry: PBE1PBE/6-31G

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	-0.301
2	C	-0.301
3	H	0.181
4	H	0.181
5	C	-0.109
6	C	-0.109
7	C	-0.109
8	C	-0.109
9	H	0.169
10	H	0.169
11	H	0.169
12	H	0.169

<r²>	119.162
(<r²>)^1/2	10.916

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

using model chemistry: PBE1PBE/6-31G

States and conformations

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