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	hartrees
Energy at 0K	-231.048230
Energy at 298.15K
HF Energy	-230.457603
Nuclear repulsion energy	205.057790

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3217	3100	7.29
2	A₁	3125	3011	34.70
3	A₁	1590	1532	0.02
4	A₁	1171	1128	2.28
5	A₁	1066	1027	1.81
6	A₁	942	908	15.21
7	A₁	818	788	29.57
8	A₁	810	781	42.23
9	A₁	395	381	4.06
10	A₂	3178	3062	0.00
11	A₂	1302	1255	0.00
12	A₂	1254	1208	0.00
13	A₂	939	904	0.00
14	A₂	875	843	0.00
15	A₂	786	757	0.00
16	A₂	330	318	0.00
17	B₁	3213	3096	46.62
18	B₁	1569	1511	5.19
19	B₁	1256	1210	0.94
20	B₁	1118	1077	0.08
21	B₁	1004	968	0.76
22	B₁	739	712	47.62
23	B₂	3179	3064	26.50
24	B₂	3115	3002	15.78
25	B₂	1313	1266	27.00
26	B₂	1183	1140	9.40
27	B₂	951	916	7.49
28	B₂	900	867	0.46
29	B₂	825	795	5.99
30	B₂	496	478	5.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.811	0.536
C2	0.000	-0.811	0.536
H3	0.000	1.387	1.469
H4	0.000	-1.387	1.469
C5	-1.325	0.682	-0.270
C6	1.325	0.682	-0.270
C7	1.325	-0.682	-0.270
C8	-1.325	-0.682	-0.270
H9	-1.971	1.433	-0.724
H10	1.971	1.433	-0.724
H11	1.971	-1.433	-0.724
H12	-1.971	-1.433	-0.724

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.6225	1.0965	2.3883	1.5562	1.5562	2.1528	2.1528	2.4211	2.4211	3.2424	3.2424
C2	1.6225		2.3883	1.0965	2.1528	2.1528	1.5562	1.5562	3.2424	3.2424	2.4211	2.4211
H3	1.0965	2.3883		2.7747	2.2971	2.2971	3.0101	3.0101	2.9492	2.9492	4.0808	4.0808
H4	2.3883	1.0965	2.7747		3.0101	3.0101	2.2971	2.2971	4.0808	4.0808	2.9492	2.9492
C5	1.5562	2.1528	2.2971	3.0101		2.6501	2.9805	1.3639	1.0904	3.4114	3.9431	2.2582
C6	1.5562	2.1528	2.2971	3.0101	2.6501		1.3639	2.9805	3.4114	1.0904	2.2582	3.9431
C7	2.1528	1.5562	3.0101	2.2971	2.9805	1.3639		2.6501	3.9431	2.2582	1.0904	3.4114
C8	2.1528	1.5562	3.0101	2.2971	1.3639	2.9805	2.6501		2.2582	3.9431	3.4114	1.0904
H9	2.4211	3.2424	2.9492	4.0808	1.0904	3.4114	3.9431	2.2582		3.9429	4.8750	2.8669
H10	2.4211	3.2424	2.9492	4.0808	3.4114	1.0904	2.2582	3.9431	3.9429		2.8669	4.8750
H11	3.2424	2.4211	4.0808	2.9492	3.9431	2.2582	1.0904	3.4114	4.8750	2.8669		3.9429
H12	3.2424	2.4211	4.0808	2.9492	2.2582	3.9431	3.4114	1.0904	2.8669	4.8750	3.9429

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.695	C1	C2	H7	85.235
C1	C2	H8	85.235	C1	C5	H8	94.765
C1	C5	H9	131.547	C1	C6	H7	94.765
C1	C6	H10	131.547	C2	C1	C3	121.695
C2	C1	C5	85.235	C2	C1	C6	85.235
C2	H7	C6	94.765	C2	H7	H11	131.547
C2	H8	C5	94.765	C2	H8	H12	131.547
C3	C1	C5	118.961	C3	C1	C6	118.961
C4	C2	H7	118.961	C4	C2	H8	118.961
C5	C1	C6	116.742	C5	H8	H12	133.567
C6	H7	H11	133.567	H7	C6	H10	133.567
H8	C5	H9	133.567

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

using model chemistry: QCISD/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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All results from a given calculation for C6H6 (Dewar Benzene)

using model chemistry: QCISD/6-31G

States and conformations

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