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	hartrees
Energy at 0K	-231.505663
Energy at 298.15K
HF Energy	-230.632362
Nuclear repulsion energy	208.638855

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3259	3110	7.51
2	A₁	3153	3009	32.46
3	A₁	1633	1558	0.09
4	A₁	1201	1146	3.61
5	A₁	1064	1015	1.50
6	A₁	968	924	11.40
7	A₁	878	838	0.22
8	A₁	828	791	76.05
9	A₁	401	383	4.61
10	A₂	3225	3078	0.00
11	A₂	1320	1260	0.00
12	A₂	1232	1176	0.00
13	A₂	973	928	0.00
14	A₂	890	849	0.00
15	A₂	789	753	0.00
16	A₂	312	298	0.00
17	B₁	3256	3108	35.93
18	B₁	1609	1535	10.29
19	B₁	1250	1193	3.65
20	B₁	1124	1072	0.11
21	B₁	1025	978	0.39
22	B₁	742	708	44.61
23	B₂	3226	3079	24.08
24	B₂	3144	3000	17.09
25	B₂	1324	1264	32.67
26	B₂	1189	1134	6.01
27	B₂	945	902	7.34
28	B₂	919	877	1.80
29	B₂	844	805	7.76
30	B₂	493	470	4.85

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.787	0.526
C2	0.000	-0.787	0.526
H3	0.000	1.352	1.456
H4	0.000	-1.352	1.456
C5	-1.303	0.671	-0.266
C6	1.303	0.671	-0.266
C7	1.303	-0.671	-0.266
C8	-1.303	-0.671	-0.266
H9	-1.947	1.419	-0.708
H10	1.947	1.419	-0.708
H11	1.947	-1.419	-0.708
H12	-1.947	-1.419	-0.708

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5744	1.0887	2.3328	1.5290	1.5290	2.1093	2.1093	2.3896	2.3896	3.1905	3.1905
C2	1.5744		2.3328	1.0887	2.1093	2.1093	1.5290	1.5290	3.1905	3.1905	2.3896	2.3896
H3	1.0887	2.3328		2.7036	2.2647	2.2647	2.9588	2.9588	2.9116	2.9116	4.0190	4.0190
H4	2.3328	1.0887	2.7036		2.9588	2.9588	2.2647	2.2647	4.0190	4.0190	2.9116	2.9116
C5	1.5290	2.1093	2.2647	2.9588		2.6056	2.9305	1.3411	1.0818	3.3637	3.8886	2.2310
C6	1.5290	2.1093	2.2647	2.9588	2.6056		1.3411	2.9305	3.3637	1.0818	2.2310	3.8886
C7	2.1093	1.5290	2.9588	2.2647	2.9305	1.3411		2.6056	3.8886	2.2310	1.0818	3.3637
C8	2.1093	1.5290	2.9588	2.2647	1.3411	2.9305	2.6056		2.2310	3.8886	3.3637	1.0818
H9	2.3896	3.1905	2.9116	4.0190	1.0818	3.3637	3.8886	2.2310		3.8932	4.8183	2.8388
H10	2.3896	3.1905	2.9116	4.0190	3.3637	1.0818	2.2310	3.8886	3.8932		2.8388	4.8183
H11	3.1905	2.3896	4.0190	2.9116	3.8886	2.2310	1.0818	3.3637	4.8183	2.8388		3.8932
H12	3.1905	2.3896	4.0190	2.9116	2.2310	3.8886	3.3637	1.0818	2.8388	4.8183	3.8932

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.240	C1	C2	H7	85.624
C1	C2	H8	85.624	C1	C5	H8	94.376
C1	C5	H9	131.730	C1	C6	H7	94.376
C1	C6	H10	131.730	C2	C1	C3	121.240
C2	C1	C5	85.624	C2	C1	C6	85.624
C2	H7	C6	94.376	C2	H7	H11	131.730
C2	H8	C5	94.376	C2	H8	H12	131.730
C3	C1	C5	118.837	C3	C1	C6	118.837
C4	C2	H7	118.837	C4	C2	H8	118.837
C5	C1	C6	116.876	C5	H8	H12	133.810
C6	H7	H11	133.810	H7	C6	H10	133.810
H8	C5	H9	133.810

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

using model chemistry: CCSD/TZVP

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/TZVP

States and conformations

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