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	hartrees
Energy at 0K	-229.747211
Energy at 298.15K
HF Energy	-229.267211
Nuclear repulsion energy	207.023775

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3339	3111	4.22
2	A₁	3260	3037	19.15
3	A₁	1671	1556	0.07
4	A₁	1218	1135	4.74
5	A₁	1103	1028	3.41
6	A₁	968	902	23.18
7	A₁	857	799	53.45
8	A₁	852	794	18.82
9	A₁	407	380	4.19
10	A₂	3297	3071	0.00
11	A₂	1346	1254	0.00
12	A₂	1281	1193	0.00
13	A₂	987	919	0.00
14	A₂	941	877	0.00
15	A₂	830	773	0.00
16	A₂	361	337	0.00
17	B₁	3334	3106	28.92
18	B₁	1644	1531	5.16
19	B₁	1282	1194	0.80
20	B₁	1154	1075	0.03
21	B₁	1002	934	3.43
22	B₁	783	730	59.02
23	B₂	3299	3073	15.57
24	B₂	3249	3027	8.32
25	B₂	1361	1268	32.86
26	B₂	1205	1122	12.69
27	B₂	1010	941	7.41
28	B₂	991	923	0.04
29	B₂	858	800	6.17
30	B₂	514	479	6.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.808	0.558
C2	0.000	-0.808	0.558
H3	0.000	1.385	1.474
H4	0.000	-1.385	1.474
C5	-1.301	0.670	-0.278
C6	1.301	0.670	-0.278
C7	1.301	-0.670	-0.278
C8	-1.301	-0.670	-0.278
H9	-1.931	1.409	-0.742
H10	1.931	1.409	-0.742
H11	1.931	-1.409	-0.742
H12	-1.931	-1.409	-0.742

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.6159	1.0829	2.3765	1.5523	1.5523	2.1390	2.1390	2.4042	2.4042	3.2149	3.2149
C2	1.6159		2.3765	1.0829	2.1390	2.1390	1.5523	1.5523	3.2149	3.2149	2.4042	2.4042
H3	1.0829	2.3765		2.7693	2.2963	2.2963	2.9973	2.9973	2.9395	2.9395	4.0555	4.0555
H4	2.3765	1.0829	2.7693		2.9973	2.9973	2.2963	2.2963	4.0555	4.0555	2.9395	2.9395
C5	1.5523	2.1390	2.2963	2.9973		2.6019	2.9267	1.3401	1.0767	3.3482	3.8714	2.2219
C6	1.5523	2.1390	2.2963	2.9973	2.6019		1.3401	2.9267	3.3482	1.0767	2.2219	3.8714
C7	2.1390	1.5523	2.9973	2.2963	2.9267	1.3401		2.6019	3.8714	2.2219	1.0767	3.3482
C8	2.1390	1.5523	2.9973	2.2963	1.3401	2.9267	2.6019		2.2219	3.8714	3.3482	1.0767
H9	2.4042	3.2149	2.9395	4.0555	1.0767	3.3482	3.8714	2.2219		3.8630	4.7821	2.8189
H10	2.4042	3.2149	2.9395	4.0555	3.3482	1.0767	2.2219	3.8714	3.8630		2.8189	4.7821
H11	3.2149	2.4042	4.0555	2.9395	3.8714	2.2219	1.0767	3.3482	4.7821	2.8189		3.8630
H12	3.2149	2.4042	4.0555	2.9395	2.2219	3.8714	3.3482	1.0767	2.8189	4.7821	3.8630

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.180	C1	C2	H7	84.903
C1	C2	H8	84.903	C1	C5	H8	95.097
C1	C5	H9	131.419	C1	C6	H7	95.097
C1	C6	H10	131.419	C2	C1	C3	122.180
C2	C1	C5	84.903	C2	C1	C6	84.903
C2	H7	C6	95.097	C2	H7	H11	131.419
C2	H8	C5	95.097	C2	H8	H12	131.419
C3	C1	C5	120.191	C3	C1	C6	120.191
C4	C2	H7	120.191	C4	C2	H8	120.191
C5	C1	C6	113.877	C5	H8	H12	133.373
C6	H7	H11	133.373	H7	C6	H10	133.373
H8	C5	H9	133.373

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

using model chemistry: CID/3-21G

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: CID/3-21G

States and conformations

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