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	hartrees
Energy at 0K	-230.605816
Energy at 298.15K
HF Energy	-230.605816
Nuclear repulsion energy	209.896847

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	3376	3054	10.98	246.33	0.04	0.07
2	A₁	3262	2950	65.26	147.12	0.15	0.26
3	A₁	1770	1601	0.10	43.85	0.10	0.18
4	A₁	1305	1180	4.79	23.55	0.15	0.27
5	A₁	1145	1036	1.00	13.26	0.54	0.70
6	A₁	1025	927	25.79	12.39	0.27	0.42
7	A₁	945	855	0.10	5.42	0.68	0.81
8	A₁	890	805	80.84	7.80	0.06	0.11
9	A₁	420	380	5.67	8.26	0.60	0.75
10	A₂	3340	3020	0.00	161.60	0.75	0.86
11	A₂	1432	1295	0.00	7.28	0.75	0.86
12	A₂	1328	1201	0.00	8.56	0.75	0.86
13	A₂	1055	954	0.00	0.82	0.75	0.86
14	A₂	1024	926	0.00	0.94	0.75	0.86
15	A₂	858	776	0.00	4.11	0.75	0.86
16	A₂	365	330	0.00	2.56	0.75	0.86
17	B₁	3373	3051	54.53	64.02	0.75	0.86
18	B₁	1742	1575	10.38	0.85	0.75	0.86
19	B₁	1355	1225	8.95	0.29	0.75	0.86
20	B₁	1192	1078	0.21	0.11	0.75	0.86
21	B₁	1075	972	1.82	9.75	0.75	0.86
22	B₁	796	720	47.50	2.66	0.75	0.86
23	B₂	3341	3022	46.33	44.00	0.75	0.86
24	B₂	3252	2941	31.50	127.49	0.75	0.86
25	B₂	1424	1288	41.82	0.01	0.75	0.86
26	B₂	1289	1166	6.38	0.80	0.75	0.86
27	B₂	1076	973	3.42	3.35	0.75	0.86
28	B₂	1023	925	6.08	0.04	0.75	0.86
29	B₂	914	827	10.54	1.32	0.75	0.86
30	B₂	542	491	7.98	4.93	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.779	0.523
C2	0.000	-0.779	0.523
H3	0.000	1.344	1.445
H4	0.000	-1.344	1.445
C5	-1.302	0.661	-0.265
C6	1.302	0.661	-0.265
C7	1.302	-0.661	-0.265
C8	-1.302	-0.661	-0.265
H9	-1.948	1.400	-0.703
H10	1.948	1.400	-0.703
H11	1.948	-1.400	-0.703
H12	-1.948	-1.400	-0.703

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5575	1.0819	2.3147	1.5259	1.5259	2.0948	2.0948	2.3843	2.3843	3.1695	3.1695
C2	1.5575		2.3147	1.0819	2.0948	2.0948	1.5259	1.5259	3.1695	3.1695	2.3843	2.3843
H3	1.0819	2.3147		2.6884	2.2549	2.2549	2.9394	2.9394	2.9007	2.9007	3.9927	3.9927
H4	2.3147	1.0819	2.6884		2.9394	2.9394	2.2549	2.2549	3.9927	3.9927	2.9007	2.9007
C5	1.5259	2.0948	2.2549	2.9394		2.6034	2.9201	1.3225	1.0752	3.3617	3.8735	2.2043
C6	1.5259	2.0948	2.2549	2.9394	2.6034		1.3225	2.9201	3.3617	1.0752	2.2043	3.8735
C7	2.0948	1.5259	2.9394	2.2549	2.9201	1.3225		2.6034	3.8735	2.2043	1.0752	3.3617
C8	2.0948	1.5259	2.9394	2.2549	1.3225	2.9201	2.6034		2.2043	3.8735	3.3617	1.0752
H9	2.3843	3.1695	2.9007	3.9927	1.0752	3.3617	3.8735	2.2043		3.8967	4.7984	2.8000
H10	2.3843	3.1695	2.9007	3.9927	3.3617	1.0752	2.2043	3.8735	3.8967		2.8000	4.7984
H11	3.1695	2.3843	3.9927	2.9007	3.8735	2.2043	1.0752	3.3617	4.7984	2.8000		3.8967
H12	3.1695	2.3843	3.9927	2.9007	2.2043	3.8735	3.3617	1.0752	2.8000	4.7984	3.8967

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.509	C1	C2	H7	85.585
C1	C2	H8	85.585	C1	C5	H8	94.415
C1	C5	H9	132.113	C1	C6	H7	94.415
C1	C6	H10	132.113	C2	C1	C3	121.509
C2	C1	C5	85.585	C2	C1	C6	85.585
C2	H7	C6	94.415	C2	H7	H11	132.113
C2	H8	C5	94.415	C2	H8	H12	132.113
C3	C1	C5	118.699	C3	C1	C6	118.699
C4	C2	H7	118.699	C4	C2	H8	118.699
C5	C1	C6	117.097	C5	H8	H12	133.397
C6	H7	H11	133.397	H7	C6	H10	133.397
H8	C5	H9	133.397

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

using model chemistry: HF/6-311G*

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	-0.258
2	C	-0.258
3	H	0.218
4	H	0.218
5	C	-0.181
6	C	-0.181
7	C	-0.181
8	C	-0.181
9	H	0.201
10	H	0.201
11	H	0.201
12	H	0.201

<r²>	118.139
(<r²>)^1/2	10.869

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

using model chemistry: HF/6-311G*

States and conformations

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