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	hartrees
Energy at 0K	-231.498182
Energy at 298.15K
HF Energy	-230.632608
Nuclear repulsion energy	208.799080

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3267	3097	7.38
2	A₁	3160	2996	31.98
3	A₁	1645	1559	0.10
4	A₁	1207	1144	3.66
5	A₁	1067	1012	1.43
6	A₁	972	921	11.53
7	A₁	883	837	0.26
8	A₁	832	789	76.66
9	A₁	403	382	4.62
10	A₂	3232	3064	0.00
11	A₂	1324	1256	0.00
12	A₂	1237	1173	0.00
13	A₂	978	927	0.00
14	A₂	900	853	0.00
15	A₂	791	750	0.00
16	A₂	313	297	0.00
17	B₁	3264	3095	35.58
18	B₁	1620	1536	9.69
19	B₁	1254	1189	3.72
20	B₁	1127	1068	0.10
21	B₁	1029	975	0.35
22	B₁	745	707	44.74
23	B₂	3234	3066	23.17
24	B₂	3151	2987	16.17
25	B₂	1328	1259	32.54
26	B₂	1193	1131	5.63
27	B₂	949	900	6.53
28	B₂	926	878	2.85
29	B₂	849	804	7.38
30	B₂	494	469	4.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.786	0.525
C2	0.000	-0.786	0.525
H3	0.000	1.350	1.456
H4	0.000	-1.350	1.456
C5	-1.302	0.670	-0.266
C6	1.302	0.670	-0.266
C7	1.302	-0.670	-0.266
C8	-1.302	-0.670	-0.266
H9	-1.946	1.418	-0.707
H10	1.946	1.418	-0.707
H11	1.946	-1.418	-0.707
H12	-1.946	-1.418	-0.707

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5730	1.0883	2.3307	1.5281	1.5281	2.1075	2.1075	2.3884	2.3884	3.1883	3.1883
C2	1.5730		2.3307	1.0883	2.1075	2.1075	1.5281	1.5281	3.1883	3.1883	2.3884	2.3884
H3	1.0883	2.3307		2.7005	2.2636	2.2636	2.9564	2.9564	2.9105	2.9105	4.0162	4.0162
H4	2.3307	1.0883	2.7005		2.9564	2.9564	2.2636	2.2636	4.0162	4.0162	2.9105	2.9105
C5	1.5281	2.1075	2.2636	2.9564		2.6042	2.9283	1.3392	1.0814	3.3622	3.8862	2.2288
C6	1.5281	2.1075	2.2636	2.9564	2.6042		1.3392	2.9283	3.3622	1.0814	2.2288	3.8862
C7	2.1075	1.5281	2.9564	2.2636	2.9283	1.3392		2.6042	3.8862	2.2288	1.0814	3.3622
C8	2.1075	1.5281	2.9564	2.2636	1.3392	2.9283	2.6042		2.2288	3.8862	3.3622	1.0814
H9	2.3884	3.1883	2.9105	4.0162	1.0814	3.3622	3.8862	2.2288		3.8919	4.8156	2.8361
H10	2.3884	3.1883	2.9105	4.0162	3.3622	1.0814	2.2288	3.8862	3.8919		2.8361	4.8156
H11	3.1883	2.3884	4.0162	2.9105	3.8862	2.2288	1.0814	3.3622	4.8156	2.8361		3.8919
H12	3.1883	2.3884	4.0162	2.9105	2.2288	3.8862	3.3622	1.0814	2.8361	4.8156	3.8919

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.201	C1	C2	H7	85.613
C1	C2	H8	85.613	C1	C5	H8	94.387
C1	C5	H9	131.733	C1	C6	H7	94.387
C1	C6	H10	131.733	C2	C1	C3	121.201
C2	C1	C5	85.613	C2	C1	C6	85.613
C2	H7	C6	94.387	C2	H7	H11	131.733
C2	H8	C5	94.387	C2	H8	H12	131.733
C3	C1	C5	118.847	C3	C1	C6	118.847
C4	C2	H7	118.847	C4	C2	H8	118.847
C5	C1	C6	116.886	C5	H8	H12	133.797
C6	H7	H11	133.797	H7	C6	H10	133.797
H8	C5	H9	133.797

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

using model chemistry: CCD/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: CCD/TZVP

States and conformations

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