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	hartrees
Energy at 0K	-232.135766
Energy at 298.15K
HF Energy	-232.135766
Nuclear repulsion energy	209.625221

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	3237	3088	6.68	288.99	0.03	0.06
2	A₁	3133	2989	25.13	158.95	0.11	0.20
3	A₁	1649	1573	0.21	47.43	0.03	0.05
4	A₁	1194	1139	5.60	24.18	0.14	0.24
5	A₁	1045	997	1.98	8.83	0.62	0.76
6	A₁	964	919	7.10	10.21	0.25	0.40
7	A₁	886	845	0.24	4.65	0.64	0.78
8	A₁	825	787	84.54	6.04	0.05	0.10
9	A₁	394	376	5.24	7.25	0.56	0.72
10	A₂	3203	3056	0.00	163.31	0.75	0.86
11	A₂	1302	1242	0.00	6.12	0.75	0.86
12	A₂	1209	1153	0.00	10.55	0.75	0.86
13	A₂	973	928	0.00	0.25	0.75	0.86
14	A₂	947	904	0.00	1.31	0.75	0.86
15	A₂	793	757	0.00	2.64	0.75	0.86
16	A₂	340	324	0.00	1.74	0.75	0.86
17	B₁	3234	3086	33.72	61.69	0.75	0.86
18	B₁	1621	1547	12.01	0.66	0.75	0.86
19	B₁	1214	1159	1.27	1.59	0.75	0.86
20	B₁	1109	1058	0.55	0.00	0.75	0.86
21	B₁	1014	968	0.04	6.83	0.75	0.86
22	B₁	732	698	49.92	2.64	0.75	0.86
23	B₂	3205	3057	21.18	43.91	0.75	0.86
24	B₂	3126	2982	13.94	120.22	0.75	0.86
25	B₂	1310	1250	40.35	0.01	0.75	0.86
26	B₂	1170	1117	6.99	0.30	0.75	0.86
27	B₂	979	934	2.01	1.19	0.75	0.86
28	B₂	939	896	8.44	0.40	0.75	0.86
29	B₂	845	806	13.03	0.89	0.75	0.86
30	B₂	491	468	5.29	3.49	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.782	0.520
C2	0.000	-0.782	0.520
H3	0.000	1.344	1.453
H4	0.000	-1.344	1.453
C5	-1.298	0.666	-0.264
C6	1.298	0.666	-0.264
C7	1.298	-0.666	-0.264
C8	-1.298	-0.666	-0.264
H9	-1.943	1.415	-0.704
H10	1.943	1.415	-0.704
H11	1.943	-1.415	-0.704
H12	-1.943	-1.415	-0.704

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5646	1.0890	2.3218	1.5204	1.5204	2.0969	2.0969	2.3822	2.3822	3.1787	3.1787
C2	1.5646		2.3218	1.0890	2.0969	2.0969	1.5204	1.5204	3.1787	3.1787	2.3822	2.3822
H3	1.0890	2.3218		2.6873	2.2562	2.2562	2.9448	2.9448	2.9044	2.9044	4.0053	4.0053
H4	2.3218	1.0890	2.6873		2.9448	2.9448	2.2562	2.2562	4.0053	4.0053	2.9044	2.9044
C5	1.5204	2.0969	2.2562	2.9448		2.5952	2.9175	1.3328	1.0824	3.3549	3.8767	2.2236
C6	1.5204	2.0969	2.2562	2.9448	2.5952		1.3328	2.9175	3.3549	1.0824	2.2236	3.8767
C7	2.0969	1.5204	2.9448	2.2562	2.9175	1.3328		2.5952	3.8767	2.2236	1.0824	3.3549
C8	2.0969	1.5204	2.9448	2.2562	1.3328	2.9175	2.5952		2.2236	3.8767	3.3549	1.0824
H9	2.3822	3.1787	2.9044	4.0053	1.0824	3.3549	3.8767	2.2236		3.8856	4.8074	2.8308
H10	2.3822	3.1787	2.9044	4.0053	3.3549	1.0824	2.2236	3.8767	3.8856		2.8308	4.8074
H11	3.1787	2.3822	4.0053	2.9044	3.8767	2.2236	1.0824	3.3549	4.8074	2.8308		3.8856
H12	3.1787	2.3822	4.0053	2.9044	2.2236	3.8767	3.3549	1.0824	2.8308	4.8074	3.8856

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.026	C1	C2	H7	85.628
C1	C2	H8	85.628	C1	C5	H8	94.372
C1	C5	H9	131.753	C1	C6	H7	94.372
C1	C6	H10	131.753	C2	C1	C3	121.026
C2	C1	C5	85.628	C2	C1	C6	85.628
C2	H7	C6	94.372	C2	H7	H11	131.753
C2	H8	C5	94.372	C2	H8	H12	131.753
C3	C1	C5	118.753	C3	C1	C6	118.753
C4	C2	H7	118.753	C4	C2	H8	118.753
C5	C1	C6	117.187	C5	H8	H12	133.789
C6	H7	H11	133.789	H7	C6	H10	133.789
H8	C5	H9	133.789

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

using model chemistry: mPW1PW91/TZVP

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	-0.113
2	C	-0.113
3	H	0.154
4	H	0.154
5	C	-0.144
6	C	-0.144
7	C	-0.144
8	C	-0.144
9	H	0.123
10	H	0.123
11	H	0.123
12	H	0.123

<r²>	117.979
(<r²>)^1/2	10.862

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

using model chemistry: mPW1PW91/TZVP

States and conformations

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