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	hartrees
Energy at 0K	-230.534726
Energy at 298.15K
HF Energy	-230.534726
Nuclear repulsion energy	206.068458

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	3187	3158	5.81	241.34	0.02	0.05
2	A₁	3098	3070	18.21	118.63	0.18	0.31
3	A₁	1561	1546	0.21	22.68	0.05	0.09
4	A₁	1133	1123	6.97	18.98	0.24	0.39
5	A₁	1004	995	5.77	14.09	0.73	0.84
6	A₁	910	902	3.70	10.74	0.25	0.40
7	A₁	824	816	1.16	7.17	0.74	0.85
8	A₁	796	789	81.77	6.27	0.12	0.21
9	A₁	380	376	4.55	13.82	0.64	0.78
10	A₂	3146	3118	0.00	145.05	0.75	0.86
11	A₂	1241	1230	0.00	1.68	0.75	0.86
12	A₂	1159	1149	0.00	15.38	0.75	0.86
13	A₂	918	909	0.00	0.00	0.75	0.86
14	A₂	898	890	0.00	0.24	0.75	0.86
15	A₂	786	779	0.00	5.11	0.75	0.86
16	A₂	343	339	0.00	3.27	0.75	0.86
17	B₁	3182	3153	36.09	54.07	0.75	0.86
18	B₁	1534	1520	6.30	2.88	0.75	0.86
19	B₁	1154	1144	0.01	5.85	0.75	0.86
20	B₁	1071	1061	0.29	0.88	0.75	0.86
21	B₁	953	944	1.26	7.49	0.75	0.86
22	B₁	714	707	62.45	3.71	0.75	0.86
23	B₂	3148	3120	17.86	38.36	0.75	0.86
24	B₂	3089	3061	7.66	114.99	0.75	0.86
25	B₂	1260	1248	35.53	0.02	0.75	0.86
26	B₂	1101	1091	11.95	0.77	0.75	0.86
27	B₂	947	939	6.89	0.29	0.75	0.86
28	B₂	925	917	0.09	0.23	0.75	0.86
29	B₂	811	804	10.57	2.71	0.75	0.86
30	B₂	478	473	5.20	7.35	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.809	0.558
C2	0.000	-0.809	0.558
H3	0.000	1.385	1.492
H4	0.000	-1.385	1.492
C5	-1.301	0.678	-0.279
C6	1.301	0.678	-0.279
C7	1.301	-0.678	-0.279
C8	-1.301	-0.678	-0.279
H9	-1.934	1.430	-0.748
H10	1.934	1.430	-0.748
H11	1.934	-1.430	-0.748
H12	-1.934	-1.430	-0.748

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.6190	1.0968	2.3848	1.5531	1.5531	2.1461	2.1461	2.4151	2.4151	3.2347	3.2347
C2	1.6190		2.3848	1.0968	2.1461	2.1461	1.5531	1.5531	3.2347	3.2347	2.4151	2.4151
H3	1.0968	2.3848		2.7699	2.3087	2.3087	3.0139	3.0139	2.9598	2.9598	4.0846	4.0846
H4	2.3848	1.0968	2.7699		3.0139	3.0139	2.3087	2.3087	4.0846	4.0846	2.9598	2.9598
C5	1.5531	2.1461	2.3087	3.0139		2.6029	2.9346	1.3552	1.0894	3.3549	3.8899	2.2501
C6	1.5531	2.1461	2.3087	3.0139	2.6029		1.3552	2.9346	3.3549	1.0894	2.2501	3.8899
C7	2.1461	1.5531	3.0139	2.3087	2.9346	1.3552		2.6029	3.8899	2.2501	1.0894	3.3549
C8	2.1461	1.5531	3.0139	2.3087	1.3552	2.9346	2.6029		2.2501	3.8899	3.3549	1.0894
H9	2.4151	3.2347	2.9598	4.0846	1.0894	3.3549	3.8899	2.2501		3.8681	4.8108	2.8603
H10	2.4151	3.2347	2.9598	4.0846	3.3549	1.0894	2.2501	3.8899	3.8681		2.8603	4.8108
H11	3.2347	2.4151	4.0846	2.9598	3.8899	2.2501	1.0894	3.3549	4.8108	2.8603		3.8681
H12	3.2347	2.4151	4.0846	2.9598	2.2501	3.8899	3.3549	1.0894	2.8603	4.8108	3.8681

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.647	C1	C2	H7	85.128
C1	C2	H8	85.128	C1	C5	H8	94.872
C1	C5	H9	131.310	C1	C6	H7	94.872
C1	C6	H10	131.310	C2	C1	C3	121.647
C2	C1	C5	85.128	C2	C1	C6	85.128
C2	H7	C6	94.872	C2	H7	H11	131.310
C2	H8	C5	94.872	C2	H8	H12	131.310
C3	C1	C5	120.227	C3	C1	C6	120.227
C4	C2	H7	120.227	C4	C2	H8	120.227
C5	C1	C6	113.859	C5	H8	H12	133.696
C6	H7	H11	133.696	H7	C6	H10	133.696
H8	C5	H9	133.696

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

using model chemistry: PBEPBEultrafine/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	-0.317
2	C	-0.317
3	H	0.205
4	H	0.205
5	C	-0.124
6	C	-0.124
7	C	-0.124
8	C	-0.124
9	H	0.180
10	H	0.180
11	H	0.180
12	H	0.180

<r²>	120.429
(<r²>)^1/2	10.974

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

using model chemistry: PBEPBEultrafine/3-21G

States and conformations

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