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	hartrees
Energy at 0K	-231.043357
Energy at 298.15K
HF Energy	-230.458198
Nuclear repulsion energy	205.265253

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3226	3096	7.33
2	A₁	3132	3005	34.50
3	A₁	1605	1540	0.03
4	A₁	1178	1131	2.34
5	A₁	1072	1028	1.66
6	A₁	948	910	14.75
7	A₁	827	794	4.78
8	A₁	816	783	68.73
9	A₁	397	381	4.12
10	A₂	3187	3058	0.00
11	A₂	1309	1256	0.00
12	A₂	1262	1211	0.00
13	A₂	947	909	0.00
14	A₂	882	846	0.00
15	A₂	789	757	0.00
16	A₂	331	318	0.00
17	B₁	3222	3092	45.75
18	B₁	1583	1519	4.87
19	B₁	1261	1210	0.82
20	B₁	1124	1078	0.10
21	B₁	1012	971	0.55
22	B₁	741	711	48.49
23	B₂	3188	3059	27.98
24	B₂	3122	2995	14.72
25	B₂	1319	1266	25.83
26	B₂	1193	1145	8.89
27	B₂	954	915	7.80
28	B₂	909	872	0.23
29	B₂	831	797	5.60
30	B₂	498	478	4.82

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.810	0.535
C2	0.000	-0.810	0.535
H3	0.000	1.384	1.469
H4	0.000	-1.384	1.469
C5	-1.324	0.681	-0.269
C6	1.324	0.681	-0.269
C7	1.324	-0.681	-0.269
C8	-1.324	-0.681	-0.269
H9	-1.970	1.432	-0.724
H10	1.970	1.432	-0.724
H11	1.970	-1.432	-0.724
H12	-1.970	-1.432	-0.724

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.6197	1.0964	2.3845	1.5549	1.5549	2.1501	2.1501	2.4193	2.4193	3.2393	3.2393
C2	1.6197		2.3845	1.0964	2.1501	2.1501	1.5549	1.5549	3.2393	3.2393	2.4193	2.4193
H3	1.0964	2.3845		2.7682	2.2957	2.2957	3.0066	3.0066	2.9482	2.9482	4.0770	4.0770
H4	2.3845	1.0964	2.7682		3.0066	3.0066	2.2957	2.2957	4.0770	4.0770	2.9482	2.9482
C5	1.5549	2.1501	2.2957	3.0066		2.6487	2.9782	1.3616	1.0901	3.4094	3.9401	2.2559
C6	1.5549	2.1501	2.2957	3.0066	2.6487		1.3616	2.9782	3.4094	1.0901	2.2559	3.9401
C7	2.1501	1.5549	3.0066	2.2957	2.9782	1.3616		2.6487	3.9401	2.2559	1.0901	3.4094
C8	2.1501	1.5549	3.0066	2.2957	1.3616	2.9782	2.6487		2.2559	3.9401	3.4094	1.0901
H9	2.4193	3.2393	2.9482	4.0770	1.0901	3.4094	3.9401	2.2559		3.9398	4.8712	2.8647
H10	2.4193	3.2393	2.9482	4.0770	3.4094	1.0901	2.2559	3.9401	3.9398		2.8647	4.8712
H11	3.2393	2.4193	4.0770	2.9482	3.9401	2.2559	1.0901	3.4094	4.8712	2.8647		3.9398
H12	3.2393	2.4193	4.0770	2.9482	2.2559	3.9401	3.4094	1.0901	2.8647	4.8712	3.9398

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.586	C1	C2	H7	85.240
C1	C2	H8	85.240	C1	C5	H8	94.760
C1	C5	H9	131.525	C1	C6	H7	94.760
C1	C6	H10	131.525	C2	C1	C3	121.586
C2	C1	C5	85.240	C2	C1	C6	85.240
C2	H7	C6	94.760	C2	H7	H11	131.525
C2	H8	C5	94.760	C2	H8	H12	131.525
C3	C1	C5	118.957	C3	C1	C6	118.957
C4	C2	H7	118.957	C4	C2	H8	118.957
C5	C1	C6	116.805	C5	H8	H12	133.588
C6	H7	H11	133.588	H7	C6	H10	133.588
H8	C5	H9	133.588

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

using model chemistry: CCD/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: CCD/6-31G

States and conformations

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