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	hartrees
Energy at 0K	-231.636431
Energy at 298.15K
HF Energy	-230.647840
Nuclear repulsion energy	208.914621

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3246	3246	6.38
2	A₁	3152	3152	27.79
3	A₁	1630	1630	0.08
4	A₁	1198	1198	3.92
5	A₁	1058	1058	1.49
6	A₁	967	967	8.81
7	A₁	879	879	0.21
8	A₁	828	828	73.30
9	A₁	392	392	4.48
10	A₂	3213	3213	0.00
11	A₂	1320	1320	0.00
12	A₂	1221	1221	0.00
13	A₂	975	975	0.00
14	A₂	942	942	0.00
15	A₂	794	794	0.00
16	A₂	333	333	0.00
17	B₁	3244	3244	31.89
18	B₁	1605	1605	10.50
19	B₁	1245	1245	3.87
20	B₁	1119	1119	0.13
21	B₁	1023	1023	0.37
22	B₁	737	737	44.12
23	B₂	3214	3214	21.73
24	B₂	3144	3144	15.03
25	B₂	1321	1321	35.01
26	B₂	1181	1181	6.20
27	B₂	971	971	3.53
28	B₂	942	942	5.22
29	B₂	854	854	9.56
30	B₂	498	498	5.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.786	0.527
C2	0.000	-0.786	0.527
H3	0.000	1.348	1.456
H4	0.000	-1.348	1.456
C5	-1.300	0.670	-0.266
C6	1.300	0.670	-0.266
C7	1.300	-0.670	-0.266
C8	-1.300	-0.670	-0.266
H9	-1.942	1.415	-0.713
H10	1.942	1.415	-0.713
H11	1.942	-1.415	-0.713
H12	-1.942	-1.415	-0.713

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5723	1.0864	2.3282	1.5268	1.5268	2.1069	2.1069	2.3884	2.3884	3.1867	3.1867
C2	1.5723		2.3282	1.0864	2.1069	2.1069	1.5268	1.5268	3.1867	3.1867	2.3884	2.3884
H3	1.0864	2.3282		2.6970	2.2616	2.2616	2.9547	2.9547	2.9122	2.9122	4.0144	4.0144
H4	2.3282	1.0864	2.6970		2.9547	2.9547	2.2616	2.2616	4.0144	4.0144	2.9122	2.9122
C5	1.5268	2.1069	2.2616	2.9547		2.5999	2.9251	1.3405	1.0805	3.3565	3.8808	2.2276
C6	1.5268	2.1069	2.2616	2.9547	2.5999		1.3405	2.9251	3.3565	1.0805	2.2276	3.8808
C7	2.1069	1.5268	2.9547	2.2616	2.9251	1.3405		2.5999	3.8808	2.2276	1.0805	3.3565
C8	2.1069	1.5268	2.9547	2.2616	1.3405	2.9251	2.5999		2.2276	3.8808	3.3565	1.0805
H9	2.3884	3.1867	2.9122	4.0144	1.0805	3.3565	3.8808	2.2276		3.8843	4.8064	2.8307
H10	2.3884	3.1867	2.9122	4.0144	3.3565	1.0805	2.2276	3.8808	3.8843		2.8307	4.8064
H11	3.1867	2.3884	4.0144	2.9122	3.8808	2.2276	1.0805	3.3565	4.8064	2.8307		3.8843
H12	3.1867	2.3884	4.0144	2.9122	2.2276	3.8808	3.3565	1.0805	2.8307	4.8064	3.8843

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.175	C1	C2	H7	85.648
C1	C2	H8	85.648	C1	C5	H8	94.352
C1	C5	H9	131.949	C1	C6	H7	94.352
C1	C6	H10	131.949	C2	C1	C3	121.175
C2	C1	C5	85.648	C2	C1	C6	85.648
C2	H7	C6	94.352	C2	H7	H11	131.949
C2	H8	C5	94.352	C2	H8	H12	131.949
C3	C1	C5	118.903	C3	C1	C6	118.903
C4	C2	H7	118.903	C4	C2	H8	118.903
C5	C1	C6	116.729	C5	H8	H12	133.596
C6	H7	H11	133.596	H7	C6	H10	133.596
H8	C5	H9	133.596

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

using model chemistry: QCISD/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: QCISD/Def2TZVPP

States and conformations

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