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	hartrees
Energy at 0K	-231.423163
Energy at 298.15K
HF Energy	-230.581497
Nuclear repulsion energy	206.961445

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3244	3073	6.49
2	A₁	3144	2978	34.23
3	A₁	1631	1545	0.06
4	A₁	1191	1128	3.68
5	A₁	1044	989	1.09
6	A₁	963	912	6.67
7	A₁	869	823	0.00
8	A₁	814	771	66.71
9	A₁	389	368	3.82
10	A₂	3210	3041	0.00
11	A₂	1317	1248	0.00
12	A₂	1202	1139	0.00
13	A₂	966	915	0.00
14	A₂	915	867	0.00
15	A₂	789	747	0.00
16	A₂	324	307	0.00
17	B₁	3241	3070	36.18
18	B₁	1607	1522	6.45
19	B₁	1239	1174	4.05
20	B₁	1106	1047	0.04
21	B₁	1013	960	0.27
22	B₁	721	683	37.66
23	B₂	3211	3042	22.98
24	B₂	3135	2970	16.85
25	B₂	1307	1238	32.50
26	B₂	1164	1102	4.70
27	B₂	950	899	6.76
28	B₂	925	877	2.06
29	B₂	843	798	8.55
30	B₂	495	469	5.34

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.792	0.531
C2	0.000	-0.792	0.531
H3	0.000	1.364	1.473
H4	0.000	-1.364	1.473
C5	-1.310	0.678	-0.268
C6	1.310	0.678	-0.268
C7	1.310	-0.678	-0.268
C8	-1.310	-0.678	-0.268
H9	-1.962	1.433	-0.723
H10	1.962	1.433	-0.723
H11	1.962	-1.433	-0.723
H12	-1.962	-1.433	-0.723

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5837	1.1019	2.3523	1.5386	1.5386	2.1247	2.1247	2.4146	2.4146	3.2200	3.2200
C2	1.5837		2.3523	1.1019	2.1247	2.1247	1.5386	1.5386	3.2200	3.2200	2.4146	2.4146
H3	1.1019	2.3523		2.7272	2.2841	2.2841	2.9857	2.9857	2.9451	2.9451	4.0605	4.0605
H4	2.3523	1.1019	2.7272		2.9857	2.9857	2.2841	2.2841	4.0605	4.0605	2.9451	2.9451
C5	1.5386	2.1247	2.2841	2.9857		2.6198	2.9499	1.3558	1.0959	3.3881	3.9197	2.2552
C6	1.5386	2.1247	2.2841	2.9857	2.6198		1.3558	2.9499	3.3881	1.0959	2.2552	3.9197
C7	2.1247	1.5386	2.9857	2.2841	2.9499	1.3558		2.6198	3.9197	2.2552	1.0959	3.3881
C8	2.1247	1.5386	2.9857	2.2841	1.3558	2.9499	2.6198		2.2552	3.9197	3.3881	1.0959
H9	2.4146	3.2200	2.9451	4.0605	1.0959	3.3881	3.9197	2.2552		3.9233	4.8582	2.8652
H10	2.4146	3.2200	2.9451	4.0605	3.3881	1.0959	2.2552	3.9197	3.9233		2.8652	4.8582
H11	3.2200	2.4146	4.0605	2.9451	3.9197	2.2552	1.0959	3.3881	4.8582	2.8652		3.9233
H12	3.2200	2.4146	4.0605	2.9451	2.2552	3.9197	3.3881	1.0959	2.8652	4.8582	3.9233

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.257	C1	C2	H7	85.752
C1	C2	H8	85.752	C1	C5	H8	94.248
C1	C5	H9	132.124	C1	C6	H7	94.248
C1	C6	H10	132.124	C2	C1	C3	121.257
C2	C1	C5	85.752	C2	C1	C6	85.752
C2	H7	C6	94.248	C2	H7	H11	132.124
C2	H8	C5	94.248	C2	H8	H12	132.124
C3	C1	C5	118.840	C3	C1	C6	118.840
C4	C2	H7	118.840	C4	C2	H8	118.840
C5	C1	C6	116.722	C5	H8	H12	133.523
C6	H7	H11	133.523	H7	C6	H10	133.523
H8	C5	H9	133.523

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

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

States and conformations

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