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	hartrees
Energy at 0K	-231.415190
Energy at 298.15K
HF Energy	-230.582042
Nuclear repulsion energy	207.074589

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3272	3101	5.97
2	A₁	3169	3004	32.81
3	A₁	1652	1566	0.08
4	A₁	1200	1137	3.83
5	A₁	1051	996	1.11
6	A₁	967	917	7.20
7	A₁	877	831	0.03
8	A₁	819	776	69.12
9	A₁	391	370	3.92
10	A₂	3238	3069	0.00
11	A₂	1322	1253	0.00
12	A₂	1208	1145	0.00
13	A₂	970	919	0.00
14	A₂	925	876	0.00
15	A₂	793	751	0.00
16	A₂	325	308	0.00
17	B₁	3269	3099	34.23
18	B₁	1625	1541	6.11
19	B₁	1242	1177	4.16
20	B₁	1110	1052	0.03
21	B₁	1017	964	0.27
22	B₁	724	686	38.76
23	B₂	3239	3070	20.24
24	B₂	3162	2997	15.68
25	B₂	1313	1245	33.84
26	B₂	1170	1109	4.66
27	B₂	957	907	5.90
28	B₂	931	883	3.12
29	B₂	845	801	8.67
30	B₂	496	471	5.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.791	0.530
C2	0.000	-0.791	0.530
H3	0.000	1.361	1.471
H4	0.000	-1.361	1.471
C5	-1.311	0.677	-0.268
C6	1.311	0.677	-0.268
C7	1.311	-0.677	-0.268
C8	-1.311	-0.677	-0.268
H9	-1.962	1.430	-0.721
H10	1.962	1.430	-0.721
H11	1.962	-1.430	-0.721
H12	-1.962	-1.430	-0.721

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5828	1.1000	2.3493	1.5391	1.5391	2.1238	2.1238	2.4131	2.4131	3.2170	3.2170
C2	1.5828		2.3493	1.1000	2.1238	2.1238	1.5391	1.5391	3.2170	3.2170	2.4131	2.4131
H3	1.1000	2.3493		2.7225	2.2829	2.2829	2.9825	2.9825	2.9427	2.9427	4.0552	4.0552
H4	2.3493	1.1000	2.7225		2.9825	2.9825	2.2829	2.2829	4.0552	4.0552	2.9427	2.9427
C5	1.5391	2.1238	2.2829	2.9825		2.6218	2.9504	1.3531	1.0939	3.3890	3.9185	2.2508
C6	1.5391	2.1238	2.2829	2.9825	2.6218		1.3531	2.9504	3.3890	1.0939	2.2508	3.9185
C7	2.1238	1.5391	2.9825	2.2829	2.9504	1.3531		2.6218	3.9185	2.2508	1.0939	3.3890
C8	2.1238	1.5391	2.9825	2.2829	1.3531	2.9504	2.6218		2.2508	3.9185	3.3890	1.0939
H9	2.4131	3.2170	2.9427	4.0552	1.0939	3.3890	3.9185	2.2508		3.9242	4.8556	2.8596
H10	2.4131	3.2170	2.9427	4.0552	3.3890	1.0939	2.2508	3.9185	3.9242		2.8596	4.8556
H11	3.2170	2.4131	4.0552	2.9427	3.9185	2.2508	1.0939	3.3890	4.8556	2.8596		3.9242
H12	3.2170	2.4131	4.0552	2.9427	2.2508	3.9185	3.3890	1.0939	2.8596	4.8556	3.9242

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.203	C1	C2	H7	85.720
C1	C2	H8	85.720	C1	C5	H8	94.280
C1	C5	H9	132.099	C1	C6	H7	94.280
C1	C6	H10	132.099	C2	C1	C3	121.203
C2	C1	C5	85.720	C2	C1	C6	85.720
C2	H7	C6	94.280	C2	H7	H11	132.099
C2	H8	C5	94.280	C2	H8	H12	132.099
C3	C1	C5	118.833	C3	C1	C6	118.833
C4	C2	H7	118.833	C4	C2	H8	118.833
C5	C1	C6	116.802	C5	H8	H12	133.518
C6	H7	H11	133.518	H7	C6	H10	133.518
H8	C5	H9	133.518

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

using model chemistry: MP3/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: MP3/cc-pVDZ

States and conformations

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