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	hartrees
Energy at 0K	-231.448266
Energy at 298.15K
HF Energy	-230.589315
Nuclear repulsion energy	206.928246

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3242	3126	7.87
2	A₁	3140	3028	31.71
3	A₁	1625	1568	0.09
4	A₁	1187	1145	3.32
5	A₁	1046	1009	1.12
6	A₁	959	925	7.28
7	A₁	866	835	0.18
8	A₁	811	782	76.64
9	A₁	385	371	4.97
10	A₂	3208	3094	0.00
11	A₂	1308	1261	0.00
12	A₂	1211	1168	0.00
13	A₂	965	930	0.00
14	A₂	900	868	0.00
15	A₂	784	756	0.00
16	A₂	323	311	0.00
17	B₁	3239	3124	35.91
18	B₁	1600	1544	11.32
19	B₁	1233	1190	4.97
20	B₁	1111	1072	0.03
21	B₁	1016	980	0.50
22	B₁	717	691	43.81
23	B₂	3209	3095	25.12
24	B₂	3131	3020	16.35
25	B₂	1303	1257	32.71
26	B₂	1161	1119	5.45
27	B₂	939	905	5.98
28	B₂	915	882	2.26
29	B₂	837	808	8.65
30	B₂	491	473	4.49

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.793	0.533
C2	0.000	-0.793	0.533
H3	0.000	1.365	1.472
H4	0.000	-1.365	1.472
C5	-1.309	0.678	-0.269
C6	1.309	0.678	-0.269
C7	1.309	-0.678	-0.269
C8	-1.309	-0.678	-0.269
H9	-1.960	1.431	-0.723
H10	1.960	1.431	-0.723
H11	1.960	-1.431	-0.723
H12	-1.960	-1.431	-0.723

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5868	1.0994	2.3540	1.5398	1.5398	2.1266	2.1266	2.4137	2.4137	3.2196	3.2196
C2	1.5868		2.3540	1.0994	2.1266	2.1266	1.5398	1.5398	3.2196	3.2196	2.4137	2.4137
H3	1.0994	2.3540		2.7304	2.2843	2.2843	2.9866	2.9866	2.9436	2.9436	4.0591	4.0591
H4	2.3540	1.0994	2.7304		2.9866	2.9866	2.2843	2.2843	4.0591	4.0591	2.9436	2.9436
C5	1.5398	2.1266	2.2843	2.9866		2.6185	2.9487	1.3558	1.0937	3.3857	3.9169	2.2529
C6	1.5398	2.1266	2.2843	2.9866	2.6185		1.3558	2.9487	3.3857	1.0937	2.2529	3.9169
C7	2.1266	1.5398	2.9866	2.2843	2.9487	1.3558		2.6185	3.9169	2.2529	1.0937	3.3857
C8	2.1266	1.5398	2.9866	2.2843	1.3558	2.9487	2.6185		2.2529	3.9169	3.3857	1.0937
H9	2.4137	3.2196	2.9436	4.0591	1.0937	3.3857	3.9169	2.2529		3.9208	4.8538	2.8612
H10	2.4137	3.2196	2.9436	4.0591	3.3857	1.0937	2.2529	3.9169	3.9208		2.8612	4.8538
H11	3.2196	2.4137	4.0591	2.9436	3.9169	2.2529	1.0937	3.3857	4.8538	2.8612		3.9208
H12	3.2196	2.4137	4.0591	2.9436	2.2529	3.9169	3.3857	1.0937	2.8612	4.8538	3.9208

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.338	C1	C2	H7	85.699
C1	C2	H8	85.699	C1	C5	H8	94.301
C1	C5	H9	132.118	C1	C6	H7	94.301
C1	C6	H10	132.118	C2	C1	C3	121.338
C2	C1	C5	85.699	C2	C1	C6	85.699
C2	H7	C6	94.301	C2	H7	H11	132.118
C2	H8	C5	94.301	C2	H8	H12	132.118
C3	C1	C5	118.944	C3	C1	C6	118.944
C4	C2	H7	118.944	C4	C2	H8	118.944
C5	C1	C6	116.487	C5	H8	H12	133.484
C6	H7	H11	133.484	H7	C6	H10	133.484
H8	C5	H9	133.484

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

using model chemistry: CCD/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: CCD/aug-cc-pVDZ

States and conformations

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