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	hartrees
Energy at 0K	-232.141605
Energy at 298.15K
HF Energy	-232.141605
Nuclear repulsion energy	207.942673

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	3209	3209	8.93	324.65	0.03	0.06
2	A₁	3102	3102	32.14	175.37	0.11	0.20
3	A₁	1622	1622	0.12	72.39	0.01	0.02
4	A₁	1170	1170	4.39	31.88	0.10	0.18
5	A₁	1028	1028	1.89	8.62	0.54	0.70
6	A₁	940	940	6.23	13.32	0.22	0.36
7	A₁	857	857	0.33	4.42	0.45	0.62
8	A₁	801	801	80.55	3.89	0.03	0.05
9	A₁	385	385	5.34	4.65	0.52	0.69
10	A₂	3174	3174	0.00	183.33	0.75	0.86
11	A₂	1281	1281	0.00	6.80	0.75	0.86
12	A₂	1197	1197	0.00	9.54	0.75	0.86
13	A₂	950	950	0.00	0.75	0.75	0.86
14	A₂	914	914	0.00	1.76	0.75	0.86
15	A₂	784	784	0.00	2.04	0.75	0.86
16	A₂	337	337	0.00	0.81	0.75	0.86
17	B₁	3206	3206	39.17	71.96	0.75	0.86
18	B₁	1595	1595	15.83	0.07	0.75	0.86
19	B₁	1200	1200	2.37	1.67	0.75	0.86
20	B₁	1094	1094	0.30	0.02	0.75	0.86
21	B₁	995	995	0.42	6.47	0.75	0.86
22	B₁	707	707	46.61	1.00	0.75	0.86
23	B₂	3176	3176	27.45	48.88	0.75	0.86
24	B₂	3096	3096	17.65	127.76	0.75	0.86
25	B₂	1291	1291	37.78	0.00	0.75	0.86
26	B₂	1151	1151	7.10	0.15	0.75	0.86
27	B₂	945	945	4.41	1.19	0.75	0.86
28	B₂	930	930	3.92	0.59	0.75	0.86
29	B₂	826	826	11.71	0.26	0.75	0.86
30	B₂	486	486	4.71	2.30	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.790	0.523
C2	0.000	-0.790	0.523
H3	0.000	1.357	1.461
H4	0.000	-1.357	1.461
C5	-1.308	0.672	-0.265
C6	1.308	0.672	-0.265
C7	1.308	-0.672	-0.265
C8	-1.308	-0.672	-0.265
H9	-1.960	1.423	-0.710
H10	1.960	1.423	-0.710
H11	1.960	-1.423	-0.710
H12	-1.960	-1.423	-0.710

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5796	1.0961	2.3430	1.5322	1.5322	2.1146	2.1146	2.4012	2.4012	3.2033	3.2033
C2	1.5796		2.3430	1.0961	2.1146	2.1146	1.5322	1.5322	3.2033	3.2033	2.4012	2.4012
H3	1.0961	2.3430		2.7149	2.2718	2.2718	2.9684	2.9684	2.9261	2.9261	4.0359	4.0359
H4	2.3430	1.0961	2.7149		2.9684	2.9684	2.2718	2.2718	4.0359	4.0359	2.9261	2.9261
C5	1.5322	2.1146	2.2718	2.9684		2.6168	2.9420	1.3445	1.0893	3.3832	3.9080	2.2390
C6	1.5322	2.1146	2.2718	2.9684	2.6168		1.3445	2.9420	3.3832	1.0893	2.2390	3.9080
C7	2.1146	1.5322	2.9684	2.2718	2.9420	1.3445		2.6168	3.9080	2.2390	1.0893	3.3832
C8	2.1146	1.5322	2.9684	2.2718	1.3445	2.9420	2.6168		2.2390	3.9080	3.3832	1.0893
H9	2.4012	3.2033	2.9261	4.0359	1.0893	3.3832	3.9080	2.2390		3.9204	4.8445	2.8459
H10	2.4012	3.2033	2.9261	4.0359	3.3832	1.0893	2.2390	3.9080	3.9204		2.8459	4.8445
H11	3.2033	2.4012	4.0359	2.9261	3.9080	2.2390	1.0893	3.3832	4.8445	2.8459		3.9204
H12	3.2033	2.4012	4.0359	2.9261	2.2390	3.9080	3.3832	1.0893	2.8459	4.8445	3.9204

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.191	C1	C2	H7	85.601
C1	C2	H8	85.601	C1	C5	H8	94.399
C1	C5	H9	131.950	C1	C6	H7	94.399
C1	C6	H10	131.950	C2	C1	C3	121.191
C2	C1	C5	85.601	C2	C1	C6	85.601
C2	H7	C6	94.399	C2	H7	H11	131.950
C2	H8	C5	94.399	C2	H8	H12	131.950
C3	C1	C5	118.686	C3	C1	C6	118.686
C4	C2	H7	118.686	C4	C2	H8	118.686
C5	C1	C6	117.287	C5	H8	H12	133.560
C6	H7	H11	133.560	H7	C6	H10	133.560
H8	C5	H9	133.560

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

using model chemistry: B3LYP/daug-cc-pVDZ

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	1.025
2	C	1.025
3	H	-0.977
4	H	-0.977
5	C	0.700
6	C	0.700
7	C	0.700
8	C	0.700
9	H	-0.724
10	H	-0.724
11	H	-0.724
12	H	-0.724

<r²>	120.021
(<r²>)^1/2	10.955

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

using model chemistry: B3LYP/daug-cc-pVDZ

States and conformations

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