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	hartrees
Energy at 0K	-229.844849
Energy at 298.15K
HF Energy	-229.263905
Nuclear repulsion energy	205.357262

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3238	3149	4.85
2	A₁	3170	3082	20.32
3	A₁	1585	1542	0.06
4	A₁	1169	1137	3.68
5	A₁	1062	1033	3.62
6	A₁	928	902	13.50
7	A₁	814	792	54.65
8	A₁	802	780	13.18
9	A₁	391	380	3.96
10	A₂	3199	3110	0.00
11	A₂	1302	1266	0.00
12	A₂	1244	1210	0.00
13	A₂	918	892	0.00
14	A₂	900	875	0.00
15	A₂	798	776	0.00
16	A₂	344	335	0.00
17	B₁	3234	3144	30.99
18	B₁	1564	1521	4.38
19	B₁	1244	1210	0.37
20	B₁	1118	1087	0.02
21	B₁	969	942	2.43
22	B₁	739	719	53.58
23	B₂	3200	3112	19.77
24	B₂	3160	3073	7.52
25	B₂	1316	1280	27.64
26	B₂	1158	1126	10.53
27	B₂	970	943	5.63
28	B₂	921	895	0.70
29	B₂	825	802	4.86
30	B₂	494	481	4.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.818	0.563
C2	0.000	-0.818	0.563
H3	0.000	1.396	1.487
H4	0.000	-1.396	1.487
C5	-1.309	0.677	-0.280
C6	1.309	0.677	-0.280
C7	1.309	-0.677	-0.280
C8	-1.309	-0.677	-0.280
H9	-1.940	1.422	-0.753
H10	1.940	1.422	-0.753
H11	1.940	-1.422	-0.753
H12	-1.940	-1.422	-0.753

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.6355	1.0902	2.3988	1.5628	1.5628	2.1581	2.1581	2.4202	2.4202	3.2416	3.2416
C2	1.6355		2.3988	1.0902	2.1581	2.1581	1.5628	1.5628	3.2416	3.2416	2.4202	2.4202
H3	1.0902	2.3988		2.7916	2.3131	2.3131	3.0218	3.0218	2.9629	2.9629	4.0886	4.0886
H4	2.3988	1.0902	2.7916		3.0218	3.0218	2.3131	2.3131	4.0886	4.0886	2.9629	2.9629
C5	1.5628	2.1581	2.3131	3.0218		2.6176	2.9473	1.3544	1.0845	3.3662	3.8965	2.2422
C6	1.5628	2.1581	2.3131	3.0218	2.6176		1.3544	2.9473	3.3662	1.0845	2.2422	3.8965
C7	2.1581	1.5628	3.0218	2.3131	2.9473	1.3544		2.6176	3.8965	2.2422	1.0845	3.3662
C8	2.1581	1.5628	3.0218	2.3131	1.3544	2.9473	2.6176		2.2422	3.8965	3.3662	1.0845
H9	2.4202	3.2416	2.9629	4.0886	1.0845	3.3662	3.8965	2.2422		3.8796	4.8100	2.8434
H10	2.4202	3.2416	2.9629	4.0886	3.3662	1.0845	2.2422	3.8965	3.8796		2.8434	4.8100
H11	3.2416	2.4202	4.0886	2.9629	3.8965	2.2422	1.0845	3.3662	4.8100	2.8434		3.8796
H12	3.2416	2.4202	4.0886	2.9629	2.2422	3.8965	3.3662	1.0845	2.8434	4.8100	3.8796

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	122.022	C1	C2	H7	84.840
C1	C2	H8	84.840	C1	C5	H8	95.160
C1	C5	H9	131.344	C1	C6	H7	95.160
C1	C6	H10	131.344	C2	C1	C3	122.022
C2	C1	C5	84.840	C2	C1	C6	84.840
C2	H7	C6	95.160	C2	H7	H11	131.344
C2	H8	C5	95.160	C2	H8	H12	131.344
C3	C1	C5	120.309	C3	C1	C6	120.309
C4	C2	H7	120.309	C4	C2	H8	120.309
C5	C1	C6	113.754	C5	H8	H12	133.354
C6	H7	H11	133.354	H7	C6	H10	133.354
H8	C5	H9	133.354

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

using model chemistry: CCD/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: CCD/3-21G

States and conformations

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