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	hartrees
Energy at 0K	-231.259260
Energy at 298.15K
HF Energy	-230.584319
Nuclear repulsion energy	208.695349

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3342	3088	5.64
2	A₁	3235	2989	34.97
3	A₁	1720	1590	0.12
4	A₁	1251	1156	4.36
5	A₁	1089	1007	0.74
6	A₁	1003	927	11.60
7	A₁	913	843	0.02
8	A₁	860	795	72.43
9	A₁	406	375	4.14
10	A₂	3306	3055	0.00
11	A₂	1374	1270	0.00
12	A₂	1252	1157	0.00
13	A₂	1008	932	0.00
14	A₂	986	911	0.00
15	A₂	820	757	0.00
16	A₂	342	316	0.00
17	B₁	3340	3086	32.69
18	B₁	1693	1564	6.68
19	B₁	1291	1193	5.45
20	B₁	1147	1060	0.12
21	B₁	1049	969	0.34
22	B₁	764	706	40.19
23	B₂	3308	3056	19.33
24	B₂	3226	2980	17.78
25	B₂	1361	1257	38.17
26	B₂	1217	1124	5.25
27	B₂	1014	937	3.16
28	B₂	972	898	6.65
29	B₂	881	814	9.98
30	B₂	518	478	6.39

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.783	0.526
C2	0.000	-0.783	0.526
H3	0.000	1.351	1.460
H4	0.000	-1.351	1.460
C5	-1.302	0.670	-0.266
C6	1.302	0.670	-0.266
C7	1.302	-0.670	-0.266
C8	-1.302	-0.670	-0.266
H9	-1.953	1.418	-0.712
H10	1.953	1.418	-0.712
H11	1.953	-1.418	-0.712
H12	-1.953	-1.418	-0.712

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5669	1.0935	2.3305	1.5283	1.5283	2.1058	2.1058	2.3979	2.3979	3.1926	3.1926
C2	1.5669		2.3305	1.0935	2.1058	2.1058	1.5283	1.5283	3.1926	3.1926	2.3979	2.3979
H3	1.0935	2.3305		2.7030	2.2671	2.2671	2.9598	2.9598	2.9221	2.9221	4.0252	4.0252
H4	2.3305	1.0935	2.7030		2.9598	2.9598	2.2671	2.2671	4.0252	4.0252	2.9221	2.9221
C5	1.5283	2.1058	2.2671	2.9598		2.6048	2.9290	1.3394	1.0873	3.3702	3.8930	2.2316
C6	1.5283	2.1058	2.2671	2.9598	2.6048		1.3394	2.9290	3.3702	1.0873	2.2316	3.8930
C7	2.1058	1.5283	2.9598	2.2671	2.9290	1.3394		2.6048	3.8930	2.2316	1.0873	3.3702
C8	2.1058	1.5283	2.9598	2.2671	1.3394	2.9290	2.6048		2.2316	3.8930	3.3702	1.0873
H9	2.3979	3.1926	2.9221	4.0252	1.0873	3.3702	3.8930	2.2316		3.9065	4.8269	2.8352
H10	2.3979	3.1926	2.9221	4.0252	3.3702	1.0873	2.2316	3.8930	3.9065		2.8352	4.8269
H11	3.1926	2.3979	4.0252	2.9221	3.8930	2.2316	1.0873	3.3702	4.8269	2.8352		3.9065
H12	3.1926	2.3979	4.0252	2.9221	2.2316	3.8930	3.3702	1.0873	2.8352	4.8269	3.9065

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.295	C1	C2	H7	85.731
C1	C2	H8	85.731	C1	C5	H8	94.269
C1	C5	H9	132.189	C1	C6	H7	94.269
C1	C6	H10	132.189	C2	C1	C3	121.295
C2	C1	C5	85.731	C2	C1	C6	85.731
C2	H7	C6	94.269	C2	H7	H11	132.189
C2	H8	C5	94.269	C2	H8	H12	132.189
C3	C1	C5	118.766	C3	C1	C6	118.766
C4	C2	H7	118.766	C4	C2	H8	118.766
C5	C1	C6	116.900	C5	H8	H12	133.457
C6	H7	H11	133.457	H7	C6	H10	133.457
H8	C5	H9	133.457

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

using model chemistry: CID/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: CID/cc-pVDZ

States and conformations

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