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	hartrees
Energy at 0K	-231.449055
Energy at 298.15K
HF Energy	-230.603209
Nuclear repulsion energy	207.933097

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3218	3081	8.73
2	A₁	3118	2986	39.67
3	A₁	1621	1552	0.12
4	A₁	1196	1145	4.58
5	A₁	1057	1012	1.04
6	A₁	968	927	8.19
7	A₁	882	845	0.09
8	A₁	816	781	81.23
9	A₁	390	374	5.41
10	A₂	3184	3049	0.00
11	A₂	1316	1260	0.00
12	A₂	1225	1173	0.00
13	A₂	974	932	0.00
14	A₂	892	854	0.00
15	A₂	789	755	0.00
16	A₂	326	312	0.00
17	B₁	3215	3078	43.08
18	B₁	1597	1529	6.37
19	B₁	1251	1198	2.70
20	B₁	1116	1068	0.40
21	B₁	1024	980	0.13
22	B₁	723	692	48.53
23	B₂	3186	3050	30.59
24	B₂	3110	2978	18.16
25	B₂	1307	1252	37.34
26	B₂	1180	1130	6.53
27	B₂	942	902	8.47
28	B₂	924	884	0.55
29	B₂	844	808	10.38
30	B₂	493	472	5.55

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.789	0.528
C2	0.000	-0.789	0.528
H3	0.000	1.352	1.467
H4	0.000	-1.352	1.467
C5	-1.306	0.674	-0.267
C6	1.306	0.674	-0.267
C7	1.306	-0.674	-0.267
C8	-1.306	-0.674	-0.267
H9	-1.950	1.425	-0.719
H10	1.950	1.425	-0.719
H11	1.950	-1.425	-0.719
H12	-1.950	-1.425	-0.719

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5778	1.0946	2.3379	1.5330	1.5330	2.1157	2.1157	2.4005	2.4005	3.2028	3.2028
C2	1.5778		2.3379	1.0946	2.1157	2.1157	1.5330	1.5330	3.2028	3.2028	2.4005	2.4005
H3	1.0946	2.3379		2.7047	2.2738	2.2738	2.9690	2.9690	2.9301	2.9301	4.0364	4.0364
H4	2.3379	1.0946	2.7047		2.9690	2.9690	2.2738	2.2738	4.0364	4.0364	2.9301	2.9301
C5	1.5330	2.1157	2.2738	2.9690		2.6112	2.9385	1.3477	1.0879	3.3713	3.8994	2.2414
C6	1.5330	2.1157	2.2738	2.9690	2.6112		1.3477	2.9385	3.3713	1.0879	2.2414	3.8994
C7	2.1157	1.5330	2.9690	2.2738	2.9385	1.3477		2.6112	3.8994	2.2414	1.0879	3.3713
C8	2.1157	1.5330	2.9690	2.2738	1.3477	2.9385	2.6112		2.2414	3.8994	3.3713	1.0879
H9	2.4005	3.2028	2.9301	4.0364	1.0879	3.3713	3.8994	2.2414		3.8993	4.8295	2.8495
H10	2.4005	3.2028	2.9301	4.0364	3.3713	1.0879	2.2414	3.8994	3.8993		2.8495	4.8295
H11	3.2028	2.4005	4.0364	2.9301	3.8994	2.2414	1.0879	3.3713	4.8295	2.8495		3.8993
H12	3.2028	2.4005	4.0364	2.9301	2.2414	3.8994	3.3713	1.0879	2.8495	4.8295	3.8993

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.982	C1	C2	H7	85.696
C1	C2	H8	85.696	C1	C5	H8	94.304
C1	C5	H9	131.928	C1	C6	H7	94.304
C1	C6	H10	131.928	C2	C1	C3	120.982
C2	C1	C5	85.696	C2	C1	C6	85.696
C2	H7	C6	94.304	C2	H7	H11	131.928
C2	H8	C5	94.304	C2	H8	H12	131.928
C3	C1	C5	118.900	C3	C1	C6	118.900
C4	C2	H7	118.900	C4	C2	H8	118.900
C5	C1	C6	116.794	C5	H8	H12	133.648
C6	H7	H11	133.648	H7	C6	H10	133.648
H8	C5	H9	133.648

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

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

using model chemistry: QCISD/6-311G*

States and conformations

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