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	hartrees
Energy at 0K	-231.791095
Energy at 298.15K
HF Energy	-231.791095
Nuclear repulsion energy	207.979827

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	3148	6.77	263.12	0.03	0.06
2	A₁	3173	3035	28.66	136.86	0.16	0.27
3	A₁	1650	1579	0.16	27.40	0.07	0.12
4	A₁	1195	1143	5.29	20.65	0.21	0.34
5	A₁	1061	1015	2.83	14.91	0.75	0.86
6	A₁	967	925	10.97	11.59	0.27	0.42
7	A₁	881	843	0.08	6.99	0.75	0.86
8	A₁	841	804	89.99	7.35	0.09	0.16
9	A₁	402	385	4.84	12.81	0.63	0.77
10	A₂	3250	3109	0.00	156.69	0.75	0.86
11	A₂	1312	1255	0.00	3.82	0.75	0.86
12	A₂	1236	1183	0.00	14.91	0.75	0.86
13	A₂	979	936	0.00	0.10	0.75	0.86
14	A₂	962	920	0.00	0.43	0.75	0.86
15	A₂	805	770	0.00	4.42	0.75	0.86
16	A₂	346	331	0.00	3.07	0.75	0.86
17	B₁	3286	3144	43.88	54.01	0.75	0.86
18	B₁	1622	1552	6.61	2.63	0.75	0.86
19	B₁	1232	1179	0.13	3.91	0.75	0.86
20	B₁	1124	1075	0.53	0.03	0.75	0.86
21	B₁	1029	985	0.12	9.12	0.75	0.86
22	B₁	756	723	56.75	4.79	0.75	0.86
23	B₂	3251	3110	21.11	40.39	0.75	0.86
24	B₂	3163	3026	14.09	120.07	0.75	0.86
25	B₂	1324	1266	35.04	0.00	0.75	0.86
26	B₂	1188	1137	11.37	0.81	0.75	0.86
27	B₂	995	952	2.87	0.98	0.75	0.86
28	B₂	959	917	6.63	0.20	0.75	0.86
29	B₂	853	816	10.92	2.31	0.75	0.86
30	B₂	502	480	6.08	7.36	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.793	0.527
C2	0.000	-0.793	0.527
H3	0.000	1.362	1.457
H4	0.000	-1.362	1.457
C5	-1.306	0.673	-0.267
C6	1.306	0.673	-0.267
C7	1.306	-0.673	-0.267
C8	-1.306	-0.673	-0.267
H9	-1.950	1.423	-0.708
H10	1.950	1.423	-0.708
H11	1.950	-1.423	-0.708
H12	-1.950	-1.423	-0.708

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5862	1.0906	2.3472	1.5331	1.5331	2.1177	2.1177	2.3924	2.3924	3.1997	3.1997
C2	1.5862		2.3472	1.0906	2.1177	2.1177	1.5331	1.5331	3.1997	3.1997	2.3924	2.3924
H3	1.0906	2.3472		2.7236	2.2699	2.2699	2.9695	2.9695	2.9145	2.9145	4.0306	4.0306
H4	2.3472	1.0906	2.7236		2.9695	2.9695	2.2699	2.2699	4.0306	4.0306	2.9145	2.9145
C5	1.5331	2.1177	2.2699	2.9695		2.6128	2.9390	1.3457	1.0826	3.3708	3.8977	2.2365
C6	1.5331	2.1177	2.2699	2.9695	2.6128		1.3457	2.9390	3.3708	1.0826	2.2365	3.8977
C7	2.1177	1.5331	2.9695	2.2699	2.9390	1.3457		2.6128	3.8977	2.2365	1.0826	3.3708
C8	2.1177	1.5331	2.9695	2.2699	1.3457	2.9390	2.6128		2.2365	3.8977	3.3708	1.0826
H9	2.3924	3.1997	2.9145	4.0306	1.0826	3.3708	3.8977	2.2365		3.9001	4.8282	2.8461
H10	2.3924	3.1997	2.9145	4.0306	3.3708	1.0826	2.2365	3.8977	3.9001		2.8461	4.8282
H11	3.1997	2.3924	4.0306	2.9145	3.8977	2.2365	1.0826	3.3708	4.8282	2.8461		3.9001
H12	3.1997	2.3924	4.0306	2.9145	2.2365	3.8977	3.3708	1.0826	2.8461	4.8282	3.9001

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.432	C1	C2	H7	85.501
C1	C2	H8	85.501	C1	C5	H8	94.499
C1	C5	H9	131.548	C1	C6	H7	94.499
C1	C6	H10	131.548	C2	C1	C3	121.432
C2	C1	C5	85.501	C2	C1	C6	85.501
C2	H7	C6	94.499	C2	H7	H11	131.548
C2	H8	C5	94.499	C2	H8	H12	131.548
C3	C1	C5	118.840	C3	C1	C6	118.840
C4	C2	H7	118.840	C4	C2	H8	118.840
C5	C1	C6	116.895	C5	H8	H12	133.868
C6	H7	H11	133.868	H7	C6	H10	133.868
H8	C5	H9	133.868

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

using model chemistry: HSEh1PBE/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	-0.296
2	C	-0.296
3	H	0.178
4	H	0.178
5	C	-0.106
6	C	-0.106
7	C	-0.106
8	C	-0.106
9	H	0.165
10	H	0.165
11	H	0.165
12	H	0.165

<r²>	119.165
(<r²>)^1/2	10.916

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

using model chemistry: HSEh1PBE/6-31G

States and conformations

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