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	hartrees
Energy at 0K	-230.752980
Energy at 298.15K
HF Energy	-230.752980
Nuclear repulsion energy	207.366653

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3270	3143	4.86
2	A₁	3180	3056	16.72
3	A₁	1616	1553	0.22
4	A₁	1171	1125	7.64
5	A₁	1044	1003	5.19
6	A₁	941	904	8.16
7	A₁	848	815	0.47
8	A₁	827	795	87.22
9	A₁	394	379	4.91
10	A₂	3229	3104	0.00
11	A₂	1285	1235	0.00
12	A₂	1204	1158	0.00
13	A₂	966	928	0.00
14	A₂	926	890	0.00
15	A₂	812	780	0.00
16	A₂	354	340	0.00
17	B₁	3265	3139	31.06
18	B₁	1589	1527	5.58
19	B₁	1200	1153	0.01
20	B₁	1104	1061	0.42
21	B₁	981	943	1.88
22	B₁	745	716	65.55
23	B₂	3232	3106	14.85
24	B₂	3170	3047	7.54
25	B₂	1302	1252	36.84
26	B₂	1146	1101	13.30
27	B₂	986	948	5.87
28	B₂	966	929	1.25
29	B₂	839	807	11.00
30	B₂	496	477	5.87

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.804	0.556
C2	0.000	-0.804	0.556
H3	0.000	1.379	1.480
H4	0.000	-1.379	1.480
C5	-1.294	0.672	-0.278
C6	1.294	0.672	-0.278
C7	1.294	-0.672	-0.278
C8	-1.294	-0.672	-0.278
H9	-1.925	1.418	-0.741
H10	1.925	1.418	-0.741
H11	1.925	-1.418	-0.741
H12	-1.925	-1.418	-0.741

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.6076	1.0885	2.3702	1.5453	1.5453	2.1329	2.1329	2.4013	2.4013	3.2134	3.2134
C2	1.6076		2.3702	1.0885	2.1329	2.1329	1.5453	1.5453	3.2134	3.2134	2.4013	2.4013
H3	1.0885	2.3702		2.7576	2.2947	2.2947	2.9955	2.9955	2.9398	2.9398	4.0576	4.0576
H4	2.3702	1.0885	2.7576		2.9955	2.9955	2.2947	2.2947	4.0576	4.0576	2.9398	2.9398
C5	1.5453	2.1329	2.2947	2.9955		2.5885	2.9169	1.3445	1.0812	3.3368	3.8663	2.2322
C6	1.5453	2.1329	2.2947	2.9955	2.5885		1.3445	2.9169	3.3368	1.0812	2.2322	3.8663
C7	2.1329	1.5453	2.9955	2.2947	2.9169	1.3445		2.5885	3.8663	2.2322	1.0812	3.3368
C8	2.1329	1.5453	2.9955	2.2947	1.3445	2.9169	2.5885		2.2322	3.8663	3.3368	1.0812
H9	2.4013	3.2134	2.9398	4.0576	1.0812	3.3368	3.8663	2.2322		3.8499	4.7819	2.8364
H10	2.4013	3.2134	2.9398	4.0576	3.3368	1.0812	2.2322	3.8663	3.8499		2.8364	4.7819
H11	3.2134	2.4013	4.0576	2.9398	3.8663	2.2322	1.0812	3.3368	4.7819	2.8364		3.8499
H12	3.2134	2.4013	4.0576	2.9398	2.2322	3.8663	3.3368	1.0812	2.8364	4.7819	3.8499

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.887	C1	C2	H7	85.118
C1	C2	H8	85.118	C1	C5	H8	94.882
C1	C5	H9	131.389	C1	C6	H7	94.882
C1	C6	H10	131.389	C2	C1	C3	121.887
C2	C1	C5	85.118	C2	C1	C6	85.118
C2	H7	C6	94.882	C2	H7	H11	131.389
C2	H8	C5	94.882	C2	H8	H12	131.389
C3	C1	C5	120.212	C3	C1	C6	120.212
C4	C2	H7	120.212	C4	C2	H8	120.212
C5	C1	C6	113.765	C5	H8	H12	133.626
C6	H7	H11	133.626	H7	C6	H10	133.626
H8	C5	H9	133.626

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

using model chemistry: B3PW91/3-21G

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	-0.335
2	C	-0.335
3	H	0.218
4	H	0.218
5	C	-0.141
6	C	-0.141
7	C	-0.141
8	C	-0.141
9	H	0.199
10	H	0.199
11	H	0.199
12	H	0.199

<r²>	119.171
(<r²>)^1/2	10.917

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

using model chemistry: B3PW91/3-21G

States and conformations

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