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	hartrees
Energy at 0K	-231.498005
Energy at 298.15K
HF Energy	-230.632765
Nuclear repulsion energy	208.811689

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3288	3075	6.99
2	A₁	3180	2974	31.38
3	A₁	1653	1546	0.10
4	A₁	1210	1132	3.73
5	A₁	1071	1002	1.43
6	A₁	974	911	12.20
7	A₁	886	829	0.39
8	A₁	834	780	78.53
9	A₁	404	378	4.77
10	A₂	3254	3043	0.00
11	A₂	1325	1239	0.00
12	A₂	1238	1158	0.00
13	A₂	977	914	0.00
14	A₂	898	840	0.00
15	A₂	793	742	0.00
16	A₂	313	293	0.00
17	B₁	3286	3073	34.28
18	B₁	1627	1522	10.00
19	B₁	1254	1172	3.87
20	B₁	1129	1056	0.10
21	B₁	1029	962	0.42
22	B₁	746	698	45.93
23	B₂	3256	3045	21.67
24	B₂	3171	2966	16.01
25	B₂	1331	1245	33.99
26	B₂	1195	1117	5.86
27	B₂	951	890	6.78
28	B₂	926	866	2.51
29	B₂	848	793	8.01
30	B₂	494	462	4.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.786	0.525
C2	0.000	-0.786	0.525
H3	0.000	1.349	1.454
H4	0.000	-1.349	1.454
C5	-1.303	0.669	-0.266
C6	1.303	0.669	-0.266
C7	1.303	-0.669	-0.266
C8	-1.303	-0.669	-0.266
H9	-1.946	1.417	-0.706
H10	1.946	1.417	-0.706
H11	1.946	-1.417	-0.706
H12	-1.946	-1.417	-0.706

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5726	1.0867	2.3290	1.5289	1.5289	2.1077	2.1077	2.3875	2.3875	3.1868	3.1868
C2	1.5726		2.3290	1.0867	2.1077	2.1077	1.5289	1.5289	3.1868	3.1868	2.3875	2.3875
H3	1.0867	2.3290		2.6985	2.2628	2.2628	2.9550	2.9550	2.9084	2.9084	4.0130	4.0130
H4	2.3290	1.0867	2.6985		2.9550	2.9550	2.2628	2.2628	4.0130	4.0130	2.9084	2.9084
C5	1.5289	2.1077	2.2628	2.9550		2.6065	2.9300	1.3384	1.0797	3.3634	3.8864	2.2266
C6	1.5289	2.1077	2.2628	2.9550	2.6065		1.3384	2.9300	3.3634	1.0797	2.2266	3.8864
C7	2.1077	1.5289	2.9550	2.2628	2.9300	1.3384		2.6065	3.8864	2.2266	1.0797	3.3634
C8	2.1077	1.5289	2.9550	2.2628	1.3384	2.9300	2.6065		2.2266	3.8864	3.3634	1.0797
H9	2.3875	3.1868	2.9084	4.0130	1.0797	3.3634	3.8864	2.2266		3.8928	4.8147	2.8333
H10	2.3875	3.1868	2.9084	4.0130	3.3634	1.0797	2.2266	3.8864	3.8928		2.8333	4.8147
H11	3.1868	2.3875	4.0130	2.9084	3.8864	2.2266	1.0797	3.3634	4.8147	2.8333		3.8928
H12	3.1868	2.3875	4.0130	2.9084	2.2266	3.8864	3.3634	1.0797	2.8333	4.8147	3.8928

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.202	C1	C2	H7	85.608
C1	C2	H8	85.608	C1	C5	H8	94.392
C1	C5	H9	131.717	C1	C6	H7	94.392
C1	C6	H10	131.717	C2	C1	C3	121.202
C2	C1	C5	85.608	C2	C1	C6	85.608
C2	H7	C6	94.392	C2	H7	H11	131.717
C2	H8	C5	94.392	C2	H8	H12	131.717
C3	C1	C5	118.822	C3	C1	C6	118.822
C4	C2	H7	118.822	C4	C2	H8	118.822
C5	C1	C6	116.948	C5	H8	H12	133.809
C6	H7	H11	133.809	H7	C6	H10	133.809
H8	C5	H9	133.809

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

using model chemistry: MP3/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: MP3/TZVP

States and conformations

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