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	hartrees
Energy at 0K	-231.974990
Energy at 298.15K
HF Energy	-231.974990
Nuclear repulsion energy	207.825636

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	3291	3291	6.50	250.96	0.03	0.06
2	A₁	3181	3181	29.90	131.01	0.16	0.28
3	A₁	1662	1662	0.10	27.53	0.08	0.14
4	A₁	1202	1202	5.13	20.31	0.21	0.35
5	A₁	1071	1071	2.09	14.50	0.73	0.84
6	A₁	970	970	13.78	12.62	0.28	0.44
7	A₁	885	885	0.25	7.09	0.74	0.85
8	A₁	841	841	90.54	8.00	0.11	0.20
9	A₁	403	403	5.03	12.27	0.63	0.78
10	A₂	3251	3251	0.00	150.60	0.75	0.86
11	A₂	1320	1320	0.00	4.24	0.75	0.86
12	A₂	1247	1247	0.00	13.89	0.75	0.86
13	A₂	986	986	0.00	0.00	0.75	0.86
14	A₂	969	969	0.00	0.37	0.75	0.86
15	A₂	809	809	0.00	4.95	0.75	0.86
16	A₂	348	348	0.00	3.22	0.75	0.86
17	B₁	3287	3287	43.10	51.98	0.75	0.86
18	B₁	1634	1634	6.45	2.39	0.75	0.86
19	B₁	1243	1243	0.19	3.07	0.75	0.86
20	B₁	1126	1126	0.54	0.01	0.75	0.86
21	B₁	1028	1028	0.25	9.84	0.75	0.86
22	B₁	759	759	57.34	4.40	0.75	0.86
23	B₂	3253	3253	21.58	39.57	0.75	0.86
24	B₂	3171	3171	15.42	117.76	0.75	0.86
25	B₂	1330	1330	35.19	0.00	0.75	0.86
26	B₂	1197	1197	11.58	0.83	0.75	0.86
27	B₂	1007	1007	2.33	1.21	0.75	0.86
28	B₂	966	966	6.99	0.07	0.75	0.86
29	B₂	856	856	11.30	2.37	0.75	0.86
30	B₂	506	506	6.36	7.44	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.794	0.529
C2	0.000	-0.794	0.529
H3	0.000	1.365	1.457
H4	0.000	-1.365	1.457
C5	-1.308	0.672	-0.268
C6	1.308	0.672	-0.268
C7	1.308	-0.672	-0.268
C8	-1.308	-0.672	-0.268
H9	-1.951	1.421	-0.709
H10	1.951	1.421	-0.709
H11	1.951	-1.421	-0.709
H12	-1.951	-1.421	-0.709

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5880	1.0895	2.3500	1.5366	1.5366	2.1201	2.1201	2.3948	2.3948	3.2013	3.2013
C2	1.5880		2.3500	1.0895	2.1201	2.1201	1.5366	1.5366	3.2013	3.2013	2.3948	2.3948
H3	1.0895	2.3500		2.7303	2.2730	2.2730	2.9725	2.9725	2.9162	2.9162	4.0328	4.0328
H4	2.3500	1.0895	2.7303		2.9725	2.9725	2.2730	2.2730	4.0328	4.0328	2.9162	2.9162
C5	1.5366	2.1201	2.2730	2.9725		2.6158	2.9407	1.3437	1.0817	3.3731	3.8983	2.2336
C6	1.5366	2.1201	2.2730	2.9725	2.6158		1.3437	2.9407	3.3731	1.0817	2.2336	3.8983
C7	2.1201	1.5366	2.9725	2.2730	2.9407	1.3437		2.6158	3.8983	2.2336	1.0817	3.3731
C8	2.1201	1.5366	2.9725	2.2730	1.3437	2.9407	2.6158		2.2336	3.8983	3.3731	1.0817
H9	2.3948	3.2013	2.9162	4.0328	1.0817	3.3731	3.8983	2.2336		3.9025	4.8276	2.8419
H10	2.3948	3.2013	2.9162	4.0328	3.3731	1.0817	2.2336	3.8983	3.9025		2.8419	4.8276
H11	3.2013	2.3948	4.0328	2.9162	3.8983	2.2336	1.0817	3.3731	4.8276	2.8419		3.9025
H12	3.2013	2.3948	4.0328	2.9162	2.2336	3.8983	3.3731	1.0817	2.8419	4.8276	3.9025

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.616	C1	C2	H7	85.441
C1	C2	H8	85.441	C1	C5	H8	94.559
C1	C5	H9	131.530	C1	C6	H7	94.559
C1	C6	H10	131.530	C2	C1	C3	121.616
C2	C1	C5	85.441	C2	C1	C6	85.441
C2	H7	C6	94.559	C2	H7	H11	131.530
C2	H8	C5	94.559	C2	H8	H12	131.530
C3	C1	C5	118.914	C3	C1	C6	118.914
C4	C2	H7	118.914	C4	C2	H8	118.914
C5	C1	C6	116.679	C5	H8	H12	133.830
C6	H7	H11	133.830	H7	C6	H10	133.830
H8	C5	H9	133.830

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

using model chemistry: wB97X-D/6-31G

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	-0.281
2	C	-0.281
3	H	0.173
4	H	0.173
5	C	-0.113
6	C	-0.113
7	C	-0.113
8	C	-0.113
9	H	0.167
10	H	0.167
11	H	0.167
12	H	0.167

<r²>	119.244
(<r²>)^1/2	10.920

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

using model chemistry: wB97X-D/6-31G

States and conformations

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