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	hartrees
Energy at 0K	-231.285029
Energy at 298.15K
HF Energy	-230.605510
Nuclear repulsion energy	209.616421

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3328	3092	8.09
2	A₁	3223	2995	42.01
3	A₁	1713	1592	0.19
4	A₁	1259	1169	5.21
5	A₁	1104	1026	0.86
6	A₁	1008	937	13.80
7	A₁	926	860	0.05
8	A₁	862	801	85.72
9	A₁	407	379	5.57
10	A₂	3293	3059	0.00
11	A₂	1377	1280	0.00
12	A₂	1276	1186	0.00
13	A₂	1014	942	0.00
14	A₂	976	907	0.00
15	A₂	821	763	0.00
16	A₂	345	320	0.00
17	B₁	3326	3090	40.51
18	B₁	1685	1566	7.07
19	B₁	1304	1211	4.38
20	B₁	1159	1077	0.41
21	B₁	1060	985	0.30
22	B₁	766	712	49.99
23	B₂	3294	3061	28.99
24	B₂	3214	2986	19.34
25	B₂	1367	1270	41.14
26	B₂	1235	1148	6.83
27	B₂	1008	936	2.62
28	B₂	976	907	7.47
29	B₂	887	824	10.87
30	B₂	517	481	6.42

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.781	0.524
C2	0.000	-0.781	0.524
H3	0.000	1.343	1.453
H4	0.000	-1.343	1.453
C5	-1.298	0.666	-0.265
C6	1.298	0.666	-0.265
C7	1.298	-0.666	-0.265
C8	-1.298	-0.666	-0.265
H9	-1.941	1.410	-0.709
H10	1.941	1.410	-0.709
H11	1.941	-1.410	-0.709
H12	-1.941	-1.410	-0.709

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5618	1.0858	2.3178	1.5236	1.5236	2.0978	2.0978	2.3845	2.3845	3.1763	3.1763
C2	1.5618		2.3178	1.0858	2.0978	2.0978	1.5236	1.5236	3.1763	3.1763	2.3845	2.3845
H3	1.0858	2.3178		2.6850	2.2575	2.2575	2.9447	2.9447	2.9070	2.9070	4.0026	4.0026
H4	2.3178	1.0858	2.6850		2.9447	2.9447	2.2575	2.2575	4.0026	4.0026	2.9070	2.9070
C5	1.5236	2.0978	2.2575	2.9447		2.5965	2.9180	1.3315	1.0791	3.3535	3.8730	2.2178
C6	1.5236	2.0978	2.2575	2.9447	2.5965		1.3315	2.9180	3.3535	1.0791	2.2178	3.8730
C7	2.0978	1.5236	2.9447	2.2575	2.9180	1.3315		2.5965	3.8730	2.2178	1.0791	3.3535
C8	2.0978	1.5236	2.9447	2.2575	1.3315	2.9180	2.5965		2.2178	3.8730	3.3535	1.0791
H9	2.3845	3.1763	2.9070	4.0026	1.0791	3.3535	3.8730	2.2178		3.8827	4.7984	2.8194
H10	2.3845	3.1763	2.9070	4.0026	3.3535	1.0791	2.2178	3.8730	3.8827		2.8194	4.7984
H11	3.1763	2.3845	4.0026	2.9070	3.8730	2.2178	1.0791	3.3535	4.7984	2.8194		3.8827
H12	3.1763	2.3845	4.0026	2.9070	2.2178	3.8730	3.3535	1.0791	2.8194	4.7984	3.8827

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.147	C1	C2	H7	85.666
C1	C2	H8	85.666	C1	C5	H8	94.334
C1	C5	H9	131.986	C1	C6	H7	94.334
C1	C6	H10	131.986	C2	C1	C3	121.147
C2	C1	C5	85.666	C2	C1	C6	85.666
C2	H7	C6	94.334	C2	H7	H11	131.986
C2	H8	C5	94.334	C2	H8	H12	131.986
C3	C1	C5	118.839	C3	C1	C6	118.839
C4	C2	H7	118.839	C4	C2	H8	118.839
C5	C1	C6	116.878	C5	H8	H12	133.585
C6	H7	H11	133.585	H7	C6	H10	133.585
H8	C5	H9	133.585

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

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

States and conformations

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