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	hartrees
Energy at 0K	-231.420461
Energy at 298.15K
HF Energy	-230.574729
Nuclear repulsion energy	208.590463

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3294	3072	7.86
2	A₁	3184	2970	37.50
3	A₁	1661	1549	0.04
4	A₁	1220	1138	2.75
5	A₁	1082	1009	1.34
6	A₁	982	915	8.02
7	A₁	896	835	0.05
8	A₁	829	773	64.35
9	A₁	397	371	3.23
10	A₂	3261	3041	0.00
11	A₂	1350	1259	0.00
12	A₂	1252	1168	0.00
13	A₂	993	926	0.00
14	A₂	918	856	0.00
15	A₂	796	742	0.00
16	A₂	327	305	0.00
17	B₁	3291	3070	42.98
18	B₁	1637	1526	6.91
19	B₁	1277	1191	4.18
20	B₁	1141	1064	0.04
21	B₁	1043	973	0.35
22	B₁	738	688	37.09
23	B₂	3263	3043	28.17
24	B₂	3177	2962	18.86
25	B₂	1345	1255	29.30
26	B₂	1206	1125	5.14
27	B₂	957	892	8.55
28	B₂	935	872	1.68
29	B₂	861	803	5.78
30	B₂	500	467	5.92

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.786	0.525
C2	0.000	-0.786	0.525
H3	0.000	1.349	1.457
H4	0.000	-1.349	1.457
C5	-1.303	0.672	-0.265
C6	1.303	0.672	-0.265
C7	1.303	-0.672	-0.265
C8	-1.303	-0.672	-0.265
H9	-1.944	1.419	-0.714
H10	1.944	1.419	-0.714
H11	1.944	-1.419	-0.714
H12	-1.944	-1.419	-0.714

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5718	1.0888	2.3294	1.5283	1.5283	2.1094	2.1094	2.3904	2.3904	3.1901	3.1901
C2	1.5718		2.3294	1.0888	2.1094	2.1094	1.5283	1.5283	3.1901	3.1901	2.3904	2.3904
H3	1.0888	2.3294		2.6978	2.2632	2.2632	2.9581	2.9581	2.9147	2.9147	4.0193	4.0193
H4	2.3294	1.0888	2.6978		2.9581	2.9581	2.2632	2.2632	4.0193	4.0193	2.9147	2.9147
C5	1.5283	2.1094	2.2632	2.9581		2.6064	2.9329	1.3448	1.0814	3.3617	3.8883	2.2333
C6	1.5283	2.1094	2.2632	2.9581	2.6064		1.3448	2.9329	3.3617	1.0814	2.2333	3.8883
C7	2.1094	1.5283	2.9581	2.2632	2.9329	1.3448		2.6064	3.8883	2.2333	1.0814	3.3617
C8	2.1094	1.5283	2.9581	2.2632	1.3448	2.9329	2.6064		2.2333	3.8883	3.3617	1.0814
H9	2.3904	3.1901	2.9147	4.0193	1.0814	3.3617	3.8883	2.2333		3.8873	4.8136	2.8389
H10	2.3904	3.1901	2.9147	4.0193	3.3617	1.0814	2.2333	3.8883	3.8873		2.8389	4.8136
H11	3.1901	2.3904	4.0193	2.9147	3.8883	2.2333	1.0814	3.3617	4.8136	2.8389		3.8873
H12	3.1901	2.3904	4.0193	2.9147	2.2333	3.8883	3.3617	1.0814	2.8389	4.8136	3.8873

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.137	C1	C2	H7	85.741
C1	C2	H8	85.741	C1	C5	H8	94.259
C1	C5	H9	131.929	C1	C6	H7	94.259
C1	C6	H10	131.929	C2	C1	C3	121.137
C2	C1	C5	85.741	C2	C1	C6	85.741
C2	H7	C6	94.259	C2	H7	H11	131.929
C2	H8	C5	94.259	C2	H8	H12	131.929
C3	C1	C5	118.752	C3	C1	C6	118.752
C4	C2	H7	118.752	C4	C2	H8	118.752
C5	C1	C6	117.010	C5	H8	H12	133.692
C6	H7	H11	133.692	H7	C6	H10	133.692
H8	C5	H9	133.692

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

using model chemistry: CCSD/6-31G**

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/6-31G**

States and conformations

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