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	hartrees
Energy at 0K	-231.633946
Energy at 298.15K
HF Energy	-230.648183
Nuclear repulsion energy	209.004422

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3275	3275	5.71
2	A₁	3182	3182	26.01
3	A₁	1650	1650	0.08
4	A₁	1206	1206	4.03
5	A₁	1064	1064	1.49
6	A₁	970	970	9.34
7	A₁	886	886	0.29
8	A₁	831	831	75.10
9	A₁	393	393	4.55
10	A₂	3242	3242	0.00
11	A₂	1323	1323	0.00
12	A₂	1224	1224	0.00
13	A₂	979	979	0.00
14	A₂	949	949	0.00
15	A₂	797	797	0.00
16	A₂	333	333	0.00
17	B₁	3273	3273	29.57
18	B₁	1624	1624	9.82
19	B₁	1246	1246	4.17
20	B₁	1123	1123	0.10
21	B₁	1025	1025	0.45
22	B₁	740	740	44.53
23	B₂	3243	3243	19.59
24	B₂	3173	3173	13.43
25	B₂	1325	1325	35.89
26	B₂	1185	1185	6.05
27	B₂	979	979	2.90
28	B₂	946	946	5.90
29	B₂	856	856	9.67
30	B₂	499	499	5.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.786	0.527
C2	0.000	-0.786	0.527
H3	0.000	1.347	1.454
H4	0.000	-1.347	1.454
C5	-1.301	0.669	-0.266
C6	1.301	0.669	-0.266
C7	1.301	-0.669	-0.266
C8	-1.301	-0.669	-0.266
H9	-1.943	1.413	-0.710
H10	1.943	1.413	-0.710
H11	1.943	-1.413	-0.710
H12	-1.943	-1.413	-0.710

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5716	1.0842	2.3260	1.5277	1.5277	2.1063	2.1063	2.3872	2.3872	3.1842	3.1842
C2	1.5716		2.3260	1.0842	2.1063	2.1063	1.5277	1.5277	3.1842	3.1842	2.3872	2.3872
H3	1.0842	2.3260		2.6947	2.2606	2.2606	2.9523	2.9523	2.9094	2.9094	4.0097	4.0097
H4	2.3260	1.0842	2.6947		2.9523	2.9523	2.2606	2.2606	4.0097	4.0097	2.9094	2.9094
C5	1.5277	2.1063	2.2606	2.9523		2.6015	2.9255	1.3380	1.0785	3.3575	3.8799	2.2234
C6	1.5277	2.1063	2.2606	2.9523	2.6015		1.3380	2.9255	3.3575	1.0785	2.2234	3.8799
C7	2.1063	1.5277	2.9523	2.2606	2.9255	1.3380		2.6015	3.8799	2.2234	1.0785	3.3575
C8	2.1063	1.5277	2.9523	2.2606	1.3380	2.9255	2.6015		2.2234	3.8799	3.3575	1.0785
H9	2.3872	3.1842	2.9094	4.0097	1.0785	3.3575	3.8799	2.2234		3.8861	4.8047	2.8254
H10	2.3872	3.1842	2.9094	4.0097	3.3575	1.0785	2.2234	3.8799	3.8861		2.8254	4.8047
H11	3.1842	2.3872	4.0097	2.9094	3.8799	2.2234	1.0785	3.3575	4.8047	2.8254		3.8861
H12	3.1842	2.3872	4.0097	2.9094	2.2234	3.8799	3.3575	1.0785	2.8254	4.8047	3.8861

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.195	C1	C2	H7	85.616
C1	C2	H8	85.616	C1	C5	H8	94.384
C1	C5	H9	131.928	C1	C6	H7	94.384
C1	C6	H10	131.928	C2	C1	C3	121.195
C2	C1	C5	85.616	C2	C1	C6	85.616
C2	H7	C6	94.384	C2	H7	H11	131.928
C2	H8	C5	94.384	C2	H8	H12	131.928
C3	C1	C5	118.905	C3	C1	C6	118.905
C4	C2	H7	118.905	C4	C2	H8	118.905
C5	C1	C6	116.746	C5	H8	H12	133.595
C6	H7	H11	133.595	H7	C6	H10	133.595
H8	C5	H9	133.595

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

using model chemistry: MP3/Def2TZVPP

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/Def2TZVPP

States and conformations

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