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	hartrees
Energy at 0K	-231.554191
Energy at 298.15K
HF Energy	-230.604119
Nuclear repulsion energy	208.363610

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3258	3258	7.54
2	A₁	3157	3157	35.93
3	A₁	1650	1650	0.17
4	A₁	1211	1211	4.91
5	A₁	1068	1068	0.92
6	A₁	978	978	8.73
7	A₁	895	895	0.15
8	A₁	824	824	85.21
9	A₁	394	394	5.64
10	A₂	3225	3225	0.00
11	A₂	1326	1326	0.00
12	A₂	1235	1235	0.00
13	A₂	982	982	0.00
14	A₂	907	907	0.00
15	A₂	797	797	0.00
16	A₂	329	329	0.00
17	B₁	3256	3256	38.12
18	B₁	1624	1624	5.71
19	B₁	1259	1259	2.75
20	B₁	1125	1125	0.43
21	B₁	1032	1032	0.11
22	B₁	729	729	50.73
23	B₂	3226	3226	25.69
24	B₂	3149	3149	15.86
25	B₂	1318	1318	39.00
26	B₂	1191	1191	6.64
27	B₂	952	952	7.85
28	B₂	937	937	1.44
29	B₂	852	852	10.82
30	B₂	497	497	5.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.787	0.528
C2	0.000	-0.787	0.528
H3	0.000	1.348	1.464
H4	0.000	-1.348	1.464
C5	-1.304	0.672	-0.266
C6	1.304	0.672	-0.266
C7	1.304	-0.672	-0.266
C8	-1.304	-0.672	-0.266
H9	-1.946	1.420	-0.717
H10	1.946	1.420	-0.717
H11	1.946	-1.420	-0.717
H12	-1.946	-1.420	-0.717

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5737	1.0916	2.3312	1.5311	1.5311	2.1114	2.1114	2.3958	2.3958	3.1954	3.1954
C2	1.5737		2.3312	1.0916	2.1114	2.1114	1.5311	1.5311	3.1954	3.1954	2.3958	2.3958
H3	1.0916	2.3312		2.6962	2.2698	2.2698	2.9621	2.9621	2.9243	2.9243	4.0263	4.0263
H4	2.3312	1.0916	2.6962		2.9621	2.9621	2.2698	2.2698	4.0263	4.0263	2.9243	2.9243
C5	1.5311	2.1114	2.2698	2.9621		2.6080	2.9336	1.3432	1.0847	3.3659	3.8917	2.2344
C6	1.5311	2.1114	2.2698	2.9621	2.6080		1.3432	2.9336	3.3659	1.0847	2.2344	3.8917
C7	2.1114	1.5311	2.9621	2.2698	2.9336	1.3432		2.6080	3.8917	2.2344	1.0847	3.3659
C8	2.1114	1.5311	2.9621	2.2698	1.3432	2.9336	2.6080		2.2344	3.8917	3.3659	1.0847
H9	2.3958	3.1954	2.9243	4.0263	1.0847	3.3659	3.8917	2.2344		3.8929	4.8192	2.8408
H10	2.3958	3.1954	2.9243	4.0263	3.3659	1.0847	2.2344	3.8917	3.8929		2.8408	4.8192
H11	3.1954	2.3958	4.0263	2.9243	3.8917	2.2344	1.0847	3.3659	4.8192	2.8408		3.8929
H12	3.1954	2.3958	4.0263	2.9243	2.2344	3.8917	3.3659	1.0847	2.8408	4.8192	3.8929

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	120.944	C1	C2	H7	85.684
C1	C2	H8	85.684	C1	C5	H8	94.316
C1	C5	H9	131.915	C1	C6	H7	94.316
C1	C6	H10	131.915	C2	C1	C3	120.944
C2	C1	C5	85.684	C2	C1	C6	85.684
C2	H7	C6	94.316	C2	H7	H11	131.915
C2	H8	C5	94.316	C2	H8	H12	131.915
C3	C1	C5	118.915	C3	C1	C6	118.915
C4	C2	H7	118.915	C4	C2	H8	118.915
C5	C1	C6	116.789	C5	H8	H12	133.652
C6	H7	H11	133.652	H7	C6	H10	133.652
H8	C5	H9	133.652

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

using model chemistry: MP3=FULL/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: MP3=FULL/6-311G*

States and conformations

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