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	hartrees
Energy at 0K	-231.616895
Energy at 298.15K
HF Energy	-230.637698
Nuclear repulsion energy	209.104893

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3247	3063	6.69
2	A₁	3148	2969	25.96
3	A₁	1641	1548	0.15
4	A₁	1207	1138	3.98
5	A₁	1063	1002	1.30
6	A₁	973	918	7.69
7	A₁	887	836	0.05
8	A₁	829	782	74.60
9	A₁	395	373	4.84
10	A₂	3214	3031	0.00
11	A₂	1329	1254	0.00
12	A₂	1232	1162	0.00
13	A₂	983	927	0.00
14	A₂	952	898	0.00
15	A₂	793	748	0.00
16	A₂	333	314	0.00
17	B₁	3245	3061	30.94
18	B₁	1616	1524	10.95
19	B₁	1249	1178	3.81
20	B₁	1124	1060	0.15
21	B₁	1029	970	0.37
22	B₁	735	693	44.28
23	B₂	3215	3032	21.30
24	B₂	3141	2962	14.55
25	B₂	1329	1253	34.49
26	B₂	1189	1122	6.06
27	B₂	979	923	2.20
28	B₂	940	887	6.90
29	B₂	859	810	8.71
30	B₂	500	472	4.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.785	0.528
C2	0.000	-0.785	0.528
H3	0.000	1.350	1.458
H4	0.000	-1.350	1.458
C5	-1.297	0.669	-0.267
C6	1.297	0.669	-0.267
C7	1.297	-0.669	-0.267
C8	-1.297	-0.669	-0.267
H9	-1.939	1.415	-0.715
H10	1.939	1.415	-0.715
H11	1.939	-1.415	-0.715
H12	-1.939	-1.415	-0.715

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5699	1.0878	2.3288	1.5259	1.5259	2.1046	2.1046	2.3880	2.3880	3.1852	3.1852
C2	1.5699		2.3288	1.0878	2.1046	2.1046	1.5259	1.5259	3.1852	3.1852	2.3880	2.3880
H3	1.0878	2.3288		2.7006	2.2629	2.2629	2.9554	2.9554	2.9129	2.9129	4.0160	4.0160
H4	2.3288	1.0878	2.7006		2.9554	2.9554	2.2629	2.2629	4.0160	4.0160	2.9129	2.9129
C5	1.5259	2.1046	2.2629	2.9554		2.5945	2.9193	1.3381	1.0813	3.3511	3.8751	2.2262
C6	1.5259	2.1046	2.2629	2.9554	2.5945		1.3381	2.9193	3.3511	1.0813	2.2262	3.8751
C7	2.1046	1.5259	2.9554	2.2629	2.9193	1.3381		2.5945	3.8751	2.2262	1.0813	3.3511
C8	2.1046	1.5259	2.9554	2.2629	1.3381	2.9193	2.5945		2.2262	3.8751	3.3511	1.0813
H9	2.3880	3.1852	2.9129	4.0160	1.0813	3.3511	3.8751	2.2262		3.8775	4.8005	2.8301
H10	2.3880	3.1852	2.9129	4.0160	3.3511	1.0813	2.2262	3.8751	3.8775		2.8301	4.8005
H11	3.1852	2.3880	4.0160	2.9129	3.8751	2.2262	1.0813	3.3511	4.8005	2.8301		3.8775
H12	3.1852	2.3880	4.0160	2.9129	2.2262	3.8751	3.3511	1.0813	2.8301	4.8005	3.8775

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.311	C1	C2	H7	85.643
C1	C2	H8	85.643	C1	C5	H8	94.357
C1	C5	H9	131.921	C1	C6	H7	94.357
C1	C6	H10	131.921	C2	C1	C3	121.311
C2	C1	C5	85.643	C2	C1	C6	85.643
C2	H7	C6	94.357	C2	H7	H11	131.921
C2	H8	C5	94.357	C2	H8	H12	131.921
C3	C1	C5	118.988	C3	C1	C6	118.988
C4	C2	H7	118.988	C4	C2	H8	118.988
C5	C1	C6	116.456	C5	H8	H12	133.621
C6	H7	H11	133.621	H7	C6	H10	133.621
H8	C5	H9	133.621

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

using model chemistry: CCD/6-311+G(3df,2p)

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/6-311+G(3df,2p)

States and conformations

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