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	hartrees
Energy at 0K	-231.492784
Energy at 298.15K
HF Energy	-230.614642
Nuclear repulsion energy	208.022307

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3239	3239	7.80
2	A₁	3140	3140	37.35
3	A₁	1624	1624	0.05
4	A₁	1199	1199	3.73
5	A₁	1055	1055	1.11
6	A₁	968	968	8.42
7	A₁	881	881	0.11
8	A₁	820	820	73.16
9	A₁	392	392	4.35
10	A₂	3205	3205	0.00
11	A₂	1317	1317	0.00
12	A₂	1220	1220	0.00
13	A₂	974	974	0.00
14	A₂	909	909	0.00
15	A₂	788	788	0.00
16	A₂	321	321	0.00
17	B₁	3236	3236	38.52
18	B₁	1600	1600	7.38
19	B₁	1249	1249	3.85
20	B₁	1116	1116	0.06
21	B₁	1022	1022	0.26
22	B₁	728	728	42.96
23	B₂	3206	3206	26.28
24	B₂	3132	3132	17.23
25	B₂	1311	1311	33.41
26	B₂	1178	1178	5.69
27	B₂	947	947	7.03
28	B₂	926	926	2.16
29	B₂	849	849	8.24
30	B₂	492	492	5.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.788	0.529
C2	0.000	-0.788	0.529
H3	0.000	1.353	1.465
H4	0.000	-1.353	1.465
C5	-1.305	0.674	-0.267
C6	1.305	0.674	-0.267
C7	1.305	-0.674	-0.267
C8	-1.305	-0.674	-0.267
H9	-1.948	1.424	-0.717
H10	1.948	1.424	-0.717
H11	1.948	-1.424	-0.717
H12	-1.948	-1.424	-0.717

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5770	1.0926	2.3368	1.5331	1.5331	2.1154	2.1154	2.3985	2.3985	3.2006	3.2006
C2	1.5770		2.3368	1.0926	2.1154	2.1154	1.5331	1.5331	3.2006	3.2006	2.3985	2.3985
H3	1.0926	2.3368		2.7058	2.2725	2.2725	2.9680	2.9680	2.9258	2.9258	4.0332	4.0332
H4	2.3368	1.0926	2.7058		2.9680	2.9680	2.2725	2.2725	4.0332	4.0332	2.9258	2.9258
C5	1.5331	2.1154	2.2725	2.9680		2.6099	2.9371	1.3470	1.0860	3.3689	3.8969	2.2396
C6	1.5331	2.1154	2.2725	2.9680	2.6099		1.3470	2.9371	3.3689	1.0860	2.2396	3.8969
C7	2.1154	1.5331	2.9680	2.2725	2.9371	1.3470		2.6099	3.8969	2.2396	1.0860	3.3689
C8	2.1154	1.5331	2.9680	2.2725	1.3470	2.9371	2.6099		2.2396	3.8969	3.3689	1.0860
H9	2.3985	3.2006	2.9258	4.0332	1.0860	3.3689	3.8969	2.2396		3.8966	4.8266	2.8482
H10	2.3985	3.2006	2.9258	4.0332	3.3689	1.0860	2.2396	3.8969	3.8966		2.8482	4.8266
H11	3.2006	2.3985	4.0332	2.9258	3.8969	2.2396	1.0860	3.3689	4.8266	2.8482		3.8966
H12	3.2006	2.3985	4.0332	2.9258	2.2396	3.8969	3.3689	1.0860	2.8482	4.8266	3.8966

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.103	C1	C2	H7	85.700
C1	C2	H8	85.700	C1	C5	H8	94.300
C1	C5	H9	131.873	C1	C6	H7	94.300
C1	C6	H10	131.873	C2	C1	C3	121.103
C2	C1	C5	85.700	C2	C1	C6	85.700
C2	H7	C6	94.300	C2	H7	H11	131.873
C2	H8	C5	94.300	C2	H8	H12	131.873
C3	C1	C5	118.918	C3	C1	C6	118.918
C4	C2	H7	118.918	C4	C2	H8	118.918
C5	C1	C6	116.678	C5	H8	H12	133.720
C6	H7	H11	133.720	H7	C6	H10	133.720
H8	C5	H9	133.720

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

using model chemistry: CCSD/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: CCSD/6-311G**

States and conformations

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