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	hartrees
Energy at 0K	-231.888816
Energy at 298.15K
HF Energy	-231.888816
Nuclear repulsion energy	208.300228

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	3132	3111	9.27	336.35	0.04	0.07
2	A₁	3031	3011	28.10	176.19	0.11	0.21
3	A₁	1581	1570	0.06	39.32	0.03	0.06
4	A₁	1141	1133	4.83	22.32	0.15	0.26
5	A₁	995	989	2.53	10.78	0.72	0.84
6	A₁	923	917	2.98	10.59	0.23	0.38
7	A₁	851	845	0.31	5.01	0.65	0.79
8	A₁	790	785	72.90	4.42	0.06	0.12
9	A₁	377	374	4.40	9.56	0.59	0.74
10	A₂	3098	3077	0.00	200.45	0.75	0.86
11	A₂	1240	1232	0.00	5.51	0.75	0.86
12	A₂	1151	1143	0.00	13.03	0.75	0.86
13	A₂	933	926	0.00	0.70	0.75	0.86
14	A₂	896	890	0.00	0.63	0.75	0.86
15	A₂	765	759	0.00	1.87	0.75	0.86
16	A₂	330	328	0.00	1.63	0.75	0.86
17	B₁	3129	3108	46.08	81.12	0.75	0.86
18	B₁	1554	1544	12.42	1.64	0.75	0.86
19	B₁	1150	1142	0.72	2.69	0.75	0.86
20	B₁	1067	1059	0.21	0.02	0.75	0.86
21	B₁	975	968	0.01	6.55	0.75	0.86
22	B₁	696	691	44.79	3.87	0.75	0.86
23	B₂	3100	3079	30.84	50.87	0.75	0.86
24	B₂	3025	3004	14.66	136.29	0.75	0.86
25	B₂	1254	1246	37.61	0.03	0.75	0.86
26	B₂	1117	1109	5.65	0.49	0.75	0.86
27	B₂	930	923	3.12	0.30	0.75	0.86
28	B₂	901	895	6.87	0.42	0.75	0.86
29	B₂	806	801	11.54	1.20	0.75	0.86
30	B₂	469	466	4.64	4.32	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.788	0.522
C2	0.000	-0.788	0.522
H3	0.000	1.352	1.463
H4	0.000	-1.352	1.463
C5	-1.305	0.672	-0.264
C6	1.305	0.672	-0.264
C7	1.305	-0.672	-0.264
C8	-1.305	-0.672	-0.264
H9	-1.953	1.427	-0.711
H10	1.953	1.427	-0.711
H11	1.953	-1.427	-0.711
H12	-1.953	-1.427	-0.711

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5761	1.0971	2.3381	1.5280	1.5280	2.1101	2.1101	2.3960	2.3960	3.1998	3.1998
C2	1.5761		2.3381	1.0971	2.1101	2.1101	1.5280	1.5280	3.1998	3.1998	2.3960	2.3960
H3	1.0971	2.3381		2.7050	2.2691	2.2691	2.9637	2.9637	2.9227	2.9227	4.0325	4.0325
H4	2.3381	1.0971	2.7050		2.9637	2.9637	2.2691	2.2691	4.0325	4.0325	2.9227	2.9227
C5	1.5280	2.1101	2.2691	2.9637		2.6100	2.9356	1.3436	1.0904	3.3739	3.9010	2.2413
C6	1.5280	2.1101	2.2691	2.9637	2.6100		1.3436	2.9356	3.3739	1.0904	2.2413	3.9010
C7	2.1101	1.5280	2.9637	2.2691	2.9356	1.3436		2.6100	3.9010	2.2413	1.0904	3.3739
C8	2.1101	1.5280	2.9637	2.2691	1.3436	2.9356	2.6100		2.2413	3.9010	3.3739	1.0904
H9	2.3960	3.1998	2.9227	4.0325	1.0904	3.3739	3.9010	2.2413		3.9058	4.8373	2.8537
H10	2.3960	3.1998	2.9227	4.0325	3.3739	1.0904	2.2413	3.9010	3.9058		2.8537	4.8373
H11	3.1998	2.3960	4.0325	2.9227	3.9010	2.2413	1.0904	3.3739	4.8373	2.8537		3.9058
H12	3.1998	2.3960	4.0325	2.9227	2.2413	3.9010	3.3739	1.0904	2.8537	4.8373	3.9058

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.963	C1	C2	H7	85.637
C1	C2	H8	85.637	C1	C5	H8	94.363
C1	C5	H9	131.710	C1	C6	H7	94.363
C1	C6	H10	131.710	C2	C1	C3	120.963
C2	C1	C5	85.637	C2	C1	C6	85.637
C2	H7	C6	94.363	C2	H7	H11	131.710
C2	H8	C5	94.363	C2	H8	H12	131.710
C3	C1	C5	118.709	C3	C1	C6	118.709
C4	C2	H7	118.709	C4	C2	H8	118.709
C5	C1	C6	117.317	C5	H8	H12	133.825
C6	H7	H11	133.825	H7	C6	H10	133.825
H8	C5	H9	133.825

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

using model chemistry: PBEPBE/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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Number	Element	Mulliken
1	C	-0.007
2	C	-0.007
3	H	0.074
4	H	0.074
5	C	-0.126
6	C	-0.126
7	C	-0.126
8	C	-0.126
9	H	0.093
10	H	0.093
11	H	0.093
12	H	0.093

<r²>	119.353
(<r²>)^1/2	10.925

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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