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	hartrees
Energy at 0K	-231.444761
Energy at 298.15K
HF Energy	-230.649168
Nuclear repulsion energy	210.577799

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3347	3347	5.88
2	A₁	3247	3247	29.02
3	A₁	1718	1718	0.15
4	A₁	1260	1260	4.50
5	A₁	1106	1106	1.17
6	A₁	1009	1009	14.76
7	A₁	924	924	0.24
8	A₁	873	873	77.27
9	A₁	409	409	4.79
10	A₂	3313	3313	0.00
11	A₂	1381	1381	0.00
12	A₂	1276	1276	0.00
13	A₂	1027	1027	0.00
14	A₂	1004	1004	0.00
15	A₂	826	826	0.00
16	A₂	350	350	0.00
17	B₁	3345	3345	28.84
18	B₁	1691	1691	11.38
19	B₁	1300	1300	5.58
20	B₁	1164	1164	0.20
21	B₁	1061	1061	0.56
22	B₁	780	780	46.17
23	B₂	3314	3314	19.85
24	B₂	3238	3238	16.33
25	B₂	1379	1379	39.85
26	B₂	1238	1238	6.65
27	B₂	1043	1043	2.51
28	B₂	981	981	7.20
29	B₂	892	892	10.34
30	B₂	521	521	6.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.778	0.522
C2	0.000	-0.778	0.522
H3	0.000	1.338	1.444
H4	0.000	-1.338	1.444
C5	-1.293	0.663	-0.264
C6	1.293	0.663	-0.264
C7	1.293	-0.663	-0.264
C8	-1.293	-0.663	-0.264
H9	-1.934	1.401	-0.703
H10	1.934	1.401	-0.703
H11	1.934	-1.401	-0.703
H12	-1.934	-1.401	-0.703

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5559	1.0786	2.3081	1.5172	1.5172	2.0890	2.0890	2.3729	2.3729	3.1610	3.1610
C2	1.5559		2.3081	1.0786	2.0890	2.0890	1.5172	1.5172	3.1610	3.1610	2.3729	2.3729
H3	1.0786	2.3081		2.6761	2.2456	2.2456	2.9308	2.9308	2.8904	2.8904	3.9819	3.9819
H4	2.3081	1.0786	2.6761		2.9308	2.9308	2.2456	2.2456	3.9819	3.9819	2.8904	2.8904
C5	1.5172	2.0890	2.2456	2.9308		2.5854	2.9053	1.3252	1.0726	3.3394	3.8556	2.2056
C6	1.5172	2.0890	2.2456	2.9308	2.5854		1.3252	2.9053	3.3394	1.0726	2.2056	3.8556
C7	2.0890	1.5172	2.9308	2.2456	2.9053	1.3252		2.5854	3.8556	2.2056	1.0726	3.3394
C8	2.0890	1.5172	2.9308	2.2456	1.3252	2.9053	2.5854		2.2056	3.8556	3.3394	1.0726
H9	2.3729	3.1610	2.8904	3.9819	1.0726	3.3394	3.8556	2.2056		3.8683	4.7770	2.8028
H10	2.3729	3.1610	2.8904	3.9819	3.3394	1.0726	2.2056	3.8556	3.8683		2.8028	4.7770
H11	3.1610	2.3729	3.9819	2.8904	3.8556	2.2056	1.0726	3.3394	4.7770	2.8028		3.8683
H12	3.1610	2.3729	3.9819	2.8904	2.2056	3.8556	3.3394	1.0726	2.8028	4.7770	3.8683

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.283	C1	C2	H7	85.639
C1	C2	H8	85.639	C1	C5	H8	94.361
C1	C5	H9	132.023	C1	C6	H7	94.361
C1	C6	H10	132.023	C2	C1	C3	121.283
C2	C1	C5	85.639	C2	C1	C6	85.639
C2	H7	C6	94.361	C2	H7	H11	132.023
C2	H8	C5	94.361	C2	H8	H12	132.023
C3	C1	C5	118.822	C3	C1	C6	118.822
C4	C2	H7	118.822	C4	C2	H8	118.822
C5	C1	C6	116.871	C5	H8	H12	133.533
C6	H7	H11	133.533	H7	C6	H10	133.533
H8	C5	H9	133.533

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

using model chemistry: CISD/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: CISD/Def2TZVPP

States and conformations

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