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	hartrees
Energy at 0K	-231.454525
Energy at 298.15K
HF Energy	-230.589006
Nuclear repulsion energy	206.811676

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3235	3117	8.10
2	A₁	3134	3019	32.45
3	A₁	1614	1555	0.09
4	A₁	1183	1139	3.26
5	A₁	1043	1005	1.13
6	A₁	956	921	7.18
7	A₁	862	831	0.15
8	A₁	808	778	76.20
9	A₁	383	369	4.99
10	A₂	3202	3085	0.00
11	A₂	1303	1256	0.00
12	A₂	1206	1162	0.00
13	A₂	961	926	0.00
14	A₂	892	859	0.00
15	A₂	783	754	0.00
16	A₂	322	310	0.00
17	B₁	3233	3114	36.33
18	B₁	1590	1531	12.24
19	B₁	1230	1185	4.90
20	B₁	1109	1068	0.04
21	B₁	1013	976	0.55
22	B₁	714	687	43.97
23	B₂	3203	3086	26.36
24	B₂	3125	3011	17.47
25	B₂	1300	1252	33.07
26	B₂	1157	1114	5.70
27	B₂	936	902	6.54
28	B₂	908	875	1.35
29	B₂	834	803	9.12
30	B₂	489	471	4.69

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.794	0.534
C2	0.000	-0.794	0.534
H3	0.000	1.366	1.472
H4	0.000	-1.366	1.472
C5	-1.310	0.679	-0.269
C6	1.310	0.679	-0.269
C7	1.310	-0.679	-0.269
C8	-1.310	-0.679	-0.269
H9	-1.960	1.432	-0.723
H10	1.960	1.432	-0.723
H11	1.960	-1.432	-0.723
H12	-1.960	-1.432	-0.723

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5875	1.0997	2.3553	1.5404	1.5404	2.1279	2.1279	2.4145	2.4145	3.2212	3.2212
C2	1.5875		2.3553	1.0997	2.1279	2.1279	1.5404	1.5404	3.2212	3.2212	2.4145	2.4145
H3	1.0997	2.3553		2.7328	2.2849	2.2849	2.9884	2.9884	2.9441	2.9441	4.0613	4.0613
H4	2.3553	1.0997	2.7328		2.9884	2.9884	2.2849	2.2849	4.0613	4.0613	2.9441	2.9441
C5	1.5404	2.1279	2.2849	2.9884		2.6193	2.9503	1.3576	1.0940	3.3862	3.9185	2.2550
C6	1.5404	2.1279	2.2849	2.9884	2.6193		1.3576	2.9503	3.3862	1.0940	2.2550	3.9185
C7	2.1279	1.5404	2.9884	2.2849	2.9503	1.3576		2.6193	3.9185	2.2550	1.0940	3.3862
C8	2.1279	1.5404	2.9884	2.2849	1.3576	2.9503	2.6193		2.2550	3.9185	3.3862	1.0940
H9	2.4145	3.2212	2.9441	4.0613	1.0940	3.3862	3.9185	2.2550		3.9208	4.8553	2.8639
H10	2.4145	3.2212	2.9441	4.0613	3.3862	1.0940	2.2550	3.9185	3.9208		2.8639	4.8553
H11	3.2212	2.4145	4.0613	2.9441	3.9185	2.2550	1.0940	3.3862	4.8553	2.8639		3.9208
H12	3.2212	2.4145	4.0613	2.9441	2.2550	3.9185	3.3862	1.0940	2.8639	4.8553	3.9208

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.382	C1	C2	H7	85.721
C1	C2	H8	85.721	C1	C5	H8	94.279
C1	C5	H9	132.117	C1	C6	H7	94.279
C1	C6	H10	132.117	C2	C1	C3	121.382
C2	C1	C5	85.721	C2	C1	C6	85.721
C2	H7	C6	94.279	C2	H7	H11	132.117
C2	H8	C5	94.279	C2	H8	H12	132.117
C3	C1	C5	118.929	C3	C1	C6	118.929
C4	C2	H7	118.929	C4	C2	H8	118.929
C5	C1	C6	116.473	C5	H8	H12	133.506
C6	H7	H11	133.506	H7	C6	H10	133.506
H8	C5	H9	133.506

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

using model chemistry: CCSD/aug-cc-pVDZ

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: CCSD/aug-cc-pVDZ

States and conformations

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