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	hartrees
Energy at 0K	-231.439870
Energy at 298.15K
HF Energy	-230.642521
Nuclear repulsion energy	210.550712

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3344	3109	6.36
2	A₁	3243	3016	30.88
3	A₁	1719	1599	0.16
4	A₁	1260	1172	4.61
5	A₁	1107	1029	1.20
6	A₁	1009	938	13.95
7	A₁	923	859	0.10
8	A₁	872	811	75.76
9	A₁	410	381	4.76
10	A₂	3308	3076	0.00
11	A₂	1383	1286	0.00
12	A₂	1278	1188	0.00
13	A₂	1024	952	0.00
14	A₂	1004	933	0.00
15	A₂	827	769	0.00
16	A₂	352	328	0.00
17	B₁	3341	3107	30.54
18	B₁	1692	1573	9.42
19	B₁	1301	1209	5.55
20	B₁	1164	1082	0.20
21	B₁	1062	987	0.56
22	B₁	778	723	44.66
23	B₂	3310	3078	20.78
24	B₂	3235	3008	16.88
25	B₂	1380	1283	39.77
26	B₂	1240	1153	6.36
27	B₂	1039	966	2.48
28	B₂	984	915	7.09
29	B₂	892	830	10.32
30	B₂	523	487	6.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.778	0.522
C2	0.000	-0.778	0.522
H3	0.000	1.339	1.443
H4	0.000	-1.339	1.443
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	-1.935	1.401	-0.703
H10	1.935	1.401	-0.703
H11	1.935	-1.401	-0.703
H12	-1.935	-1.401	-0.703

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5564	1.0787	2.3093	1.5174	1.5174	2.0893	2.0893	2.3731	2.3731	3.1613	3.1613
C2	1.5564		2.3093	1.0787	2.0893	2.0893	1.5174	1.5174	3.1613	3.1613	2.3731	2.3731
H3	1.0787	2.3093		2.6786	2.2458	2.2458	2.9314	2.9314	2.8903	2.8903	3.9826	3.9826
H4	2.3093	1.0787	2.6786		2.9314	2.9314	2.2458	2.2458	3.9826	3.9826	2.8903	2.8903
C5	1.5174	2.0893	2.2458	2.9314		2.5860	2.9057	1.3252	1.0726	3.3400	3.8562	2.2056
C6	1.5174	2.0893	2.2458	2.9314	2.5860		1.3252	2.9057	3.3400	1.0726	2.2056	3.8562
C7	2.0893	1.5174	2.9314	2.2458	2.9057	1.3252		2.5860	3.8562	2.2056	1.0726	3.3400
C8	2.0893	1.5174	2.9314	2.2458	1.3252	2.9057	2.5860		2.2056	3.8562	3.3400	1.0726
H9	2.3731	3.1613	2.8903	3.9826	1.0726	3.3400	3.8562	2.2056		3.8691	4.7776	2.8027
H10	2.3731	3.1613	2.8903	3.9826	3.3400	1.0726	2.2056	3.8562	3.8691		2.8027	4.7776
H11	3.1613	2.3731	3.9826	2.8903	3.8562	2.2056	1.0726	3.3400	4.7776	2.8027		3.8691
H12	3.1613	2.3731	3.9826	2.8903	2.2056	3.8562	3.3400	1.0726	2.8027	4.7776	3.8691

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.340	C1	C2	H7	85.630
C1	C2	H8	85.630	C1	C5	H8	94.370
C1	C5	H9	132.017	C1	C6	H7	94.370
C1	C6	H10	132.017	C2	C1	C3	121.340
C2	C1	C5	85.630	C2	C1	C6	85.630
C2	H7	C6	94.370	C2	H7	H11	132.017
C2	H8	C5	94.370	C2	H8	H12	132.017
C3	C1	C5	118.807	C3	C1	C6	118.807
C4	C2	H7	118.807	C4	C2	H8	118.807
C5	C1	C6	116.886	C5	H8	H12	133.529
C6	H7	H11	133.529	H7	C6	H10	133.529
H8	C5	H9	133.529

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

using model chemistry: CISD/cc-pVTZ

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/cc-pVTZ

States and conformations

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