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	hartrees
Energy at 0K	-231.535739
Energy at 298.15K
HF Energy	-230.589748
Nuclear repulsion energy	208.822861

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3278	3104	5.48
2	A₁	3175	3007	25.28
3	A₁	1651	1564	0.09
4	A₁	1214	1150	3.87
5	A₁	1068	1011	1.60
6	A₁	977	926	7.08
7	A₁	895	848	0.02
8	A₁	838	793	59.70
9	A₁	396	375	3.14
10	A₂	3243	3072	0.00
11	A₂	1328	1258	0.00
12	A₂	1228	1163	0.00
13	A₂	986	934	0.00
14	A₂	949	899	0.00
15	A₂	800	758	0.00
16	A₂	332	315	0.00
17	B₁	3275	3102	29.15
18	B₁	1626	1540	6.11
19	B₁	1255	1189	4.00
20	B₁	1127	1067	0.01
21	B₁	1035	980	0.35
22	B₁	747	708	35.94
23	B₂	3245	3073	16.75
24	B₂	3168	3001	13.26
25	B₂	1324	1254	33.04
26	B₂	1189	1126	2.93
27	B₂	977	925	4.19
28	B₂	945	895	5.24
29	B₂	862	817	7.11
30	B₂	504	477	5.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.785	0.528
C2	0.000	-0.785	0.528
H3	0.000	1.353	1.458
H4	0.000	-1.353	1.458
C5	-1.300	0.670	-0.267
C6	1.300	0.670	-0.267
C7	1.300	-0.670	-0.267
C8	-1.300	-0.670	-0.267
H9	-1.941	1.418	-0.714
H10	1.941	1.418	-0.714
H11	1.941	-1.418	-0.714
H12	-1.941	-1.418	-0.714

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5710	1.0887	2.3314	1.5285	1.5285	2.1073	2.1073	2.3894	2.3894	3.1883	3.1883
C2	1.5710		2.3314	1.0887	2.1073	2.1073	1.5285	1.5285	3.1883	3.1883	2.3894	2.3894
H3	1.0887	2.3314		2.7053	2.2650	2.2650	2.9587	2.9587	2.9129	2.9129	4.0198	4.0198
H4	2.3314	1.0887	2.7053		2.9587	2.9587	2.2650	2.2650	4.0198	4.0198	2.9129	2.9129
C5	1.5285	2.1073	2.2650	2.9587		2.6009	2.9255	1.3395	1.0817	3.3564	3.8814	2.2293
C6	1.5285	2.1073	2.2650	2.9587	2.6009		1.3395	2.9255	3.3564	1.0817	2.2293	3.8814
C7	2.1073	1.5285	2.9587	2.2650	2.9255	1.3395		2.6009	3.8814	2.2293	1.0817	3.3564
C8	2.1073	1.5285	2.9587	2.2650	1.3395	2.9255	2.6009		2.2293	3.8814	3.3564	1.0817
H9	2.3894	3.1883	2.9129	4.0198	1.0817	3.3564	3.8814	2.2293		3.8815	4.8075	2.8365
H10	2.3894	3.1883	2.9129	4.0198	3.3564	1.0817	2.2293	3.8814	3.8815		2.8365	4.8075
H11	3.1883	2.3894	4.0198	2.9129	3.8814	2.2293	1.0817	3.3564	4.8075	2.8365		3.8815
H12	3.1883	2.3894	4.0198	2.9129	2.2293	3.8814	3.3564	1.0817	2.8365	4.8075	3.8815

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.396	C1	C2	H7	85.657
C1	C2	H8	85.657	C1	C5	H8	94.343
C1	C5	H9	131.772	C1	C6	H7	94.343
C1	C6	H10	131.772	C2	C1	C3	121.396
C2	C1	C5	85.657	C2	C1	C6	85.657
C2	H7	C6	94.343	C2	H7	H11	131.772
C2	H8	C5	94.343	C2	H8	H12	131.772
C3	C1	C5	118.901	C3	C1	C6	118.901
C4	C2	H7	118.901	C4	C2	H8	118.901
C5	C1	C6	116.600	C5	H8	H12	133.783
C6	H7	H11	133.783	H7	C6	H10	133.783
H8	C5	H9	133.783

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

using model chemistry: CCD/6-31G(2df,p)

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: CCD/6-31G(2df,p)

States and conformations

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