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	hartrees
Energy at 0K	-232.003082
Energy at 298.15K
HF Energy	-232.003082
Nuclear repulsion energy	207.822946

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	3138	3138	15.88	321.23	0.04	0.07
2	A₁	3043	3043	58.15	167.76	0.15	0.26
3	A₁	1588	1588	0.04	32.97	0.05	0.09
4	A₁	1150	1150	4.69	20.97	0.17	0.28
5	A₁	1006	1006	2.94	11.62	0.74	0.85
6	A₁	919	919	3.57	9.14	0.25	0.40
7	A₁	849	849	0.06	5.10	0.73	0.84
8	A₁	785	785	77.75	5.21	0.09	0.17
9	A₁	380	380	5.49	11.67	0.63	0.77
10	A₂	3102	3102	0.00	208.10	0.75	0.86
11	A₂	1251	1251	0.00	5.99	0.75	0.86
12	A₂	1175	1175	0.00	12.16	0.75	0.86
13	A₂	929	929	0.00	0.80	0.75	0.86
14	A₂	881	881	0.00	0.76	0.75	0.86
15	A₂	787	787	0.00	2.67	0.75	0.86
16	A₂	334	334	0.00	2.16	0.75	0.86
17	B₁	3133	3133	79.52	82.62	0.75	0.86
18	B₁	1562	1562	12.68	2.10	0.75	0.86
19	B₁	1176	1176	1.40	3.58	0.75	0.86
20	B₁	1074	1074	0.20	0.07	0.75	0.86
21	B₁	974	974	0.17	6.92	0.75	0.86
22	B₁	686	686	49.07	4.48	0.75	0.86
23	B₂	3104	3104	61.73	54.43	0.75	0.86
24	B₂	3036	3036	25.04	142.85	0.75	0.86
25	B₂	1265	1265	37.90	0.04	0.75	0.86
26	B₂	1129	1129	5.43	0.69	0.75	0.86
27	B₂	937	937	8.37	0.03	0.75	0.86
28	B₂	910	910	0.17	1.08	0.75	0.86
29	B₂	805	805	12.49	1.39	0.75	0.86
30	B₂	477	477	5.01	5.62	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.791	0.524
C2	0.000	-0.791	0.524
H3	0.000	1.352	1.465
H4	0.000	-1.352	1.465
C5	-1.310	0.672	-0.265
C6	1.310	0.672	-0.265
C7	1.310	-0.672	-0.265
C8	-1.310	-0.672	-0.265
H9	-1.955	1.426	-0.716
H10	1.955	1.426	-0.716
H11	1.955	-1.426	-0.716
H12	-1.955	-1.426	-0.716

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5821	1.0958	2.3409	1.5333	1.5333	2.1163	2.1163	2.4003	2.4003	3.2051	3.2051
C2	1.5821		2.3409	1.0958	2.1163	2.1163	1.5333	1.5333	3.2051	3.2051	2.4003	2.4003
H3	1.0958	2.3409		2.7047	2.2735	2.2735	2.9675	2.9675	2.9297	2.9297	4.0367	4.0367
H4	2.3409	1.0958	2.7047		2.9675	2.9675	2.2735	2.2735	4.0367	4.0367	2.9297	2.9297
C5	1.5333	2.1163	2.2735	2.9675		2.6195	2.9445	1.3448	1.0897	3.3808	3.9069	2.2409
C6	1.5333	2.1163	2.2735	2.9675	2.6195		1.3448	2.9445	3.3808	1.0897	2.2409	3.9069
C7	2.1163	1.5333	2.9675	2.2735	2.9445	1.3448		2.6195	3.9069	2.2409	1.0897	3.3808
C8	2.1163	1.5333	2.9675	2.2735	1.3448	2.9445	2.6195		2.2409	3.9069	3.3808	1.0897
H9	2.4003	3.2051	2.9297	4.0367	1.0897	3.3808	3.9069	2.2409		3.9100	4.8392	2.8512
H10	2.4003	3.2051	2.9297	4.0367	3.3808	1.0897	2.2409	3.9069	3.9100		2.8512	4.8392
H11	3.2051	2.4003	4.0367	2.9297	3.9069	2.2409	1.0897	3.3808	4.8392	2.8512		3.9100
H12	3.2051	2.4003	4.0367	2.9297	2.2409	3.9069	3.3808	1.0897	2.8512	4.8392	3.9100

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.813	C1	C2	H7	85.561
C1	C2	H8	85.561	C1	C5	H8	94.439
C1	C5	H9	131.703	C1	C6	H7	94.439
C1	C6	H10	131.703	C2	C1	C3	120.813
C2	C1	C5	85.561	C2	C1	C6	85.561
C2	H7	C6	94.439	C2	H7	H11	131.703
C2	H8	C5	94.439	C2	H8	H12	131.703
C3	C1	C5	118.768	C3	C1	C6	118.768
C4	C2	H7	118.768	C4	C2	H8	118.768
C5	C1	C6	117.336	C5	H8	H12	133.729
C6	H7	H11	133.729	H7	C6	H10	133.729
H8	C5	H9	133.729

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

using model chemistry: B97D3/6-311G*

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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Number	Element	Mulliken
1	C	-0.231
2	C	-0.231
3	H	0.197
4	H	0.197
5	C	-0.149
6	C	-0.149
7	C	-0.149
8	C	-0.149
9	H	0.166
10	H	0.166
11	H	0.166
12	H	0.166

<r²>	119.684
(<r²>)^1/2	10.940

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

using model chemistry: B97D3/6-311G*

States and conformations

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