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	hartrees
Energy at 0K	-231.442726
Energy at 298.15K
HF Energy	-230.575364
Nuclear repulsion energy	209.025695

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3327	3327	7.19
2	A₁	3215	3215	35.13
3	A₁	1686	1686	0.06
4	A₁	1233	1233	3.00
5	A₁	1091	1091	1.30
6	A₁	990	990	8.35
7	A₁	907	907	0.11
8	A₁	836	836	66.89
9	A₁	400	400	3.31
10	A₂	3294	3294	0.00
11	A₂	1359	1359	0.00
12	A₂	1260	1260	0.00
13	A₂	1000	1000	0.00
14	A₂	933	933	0.00
15	A₂	802	802	0.00
16	A₂	331	331	0.00
17	B₁	3324	3324	39.89
18	B₁	1660	1660	6.61
19	B₁	1283	1283	4.04
20	B₁	1149	1149	0.05
21	B₁	1050	1050	0.30
22	B₁	744	744	38.65
23	B₂	3295	3295	24.42
24	B₂	3208	3208	17.22
25	B₂	1355	1355	30.92
26	B₂	1215	1215	5.29
27	B₂	968	968	7.39
28	B₂	945	945	3.16
29	B₂	868	868	5.98
30	B₂	503	503	5.82

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.784	0.525
C2	0.000	-0.784	0.525
H3	0.000	1.345	1.455
H4	0.000	-1.345	1.455
C5	-1.301	0.670	-0.265
C6	1.301	0.670	-0.265
C7	1.301	-0.670	-0.265
C8	-1.301	-0.670	-0.265
H9	-1.940	1.415	-0.712
H10	1.940	1.415	-0.712
H11	1.940	-1.415	-0.712
H12	-1.940	-1.415	-0.712

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5681	1.0859	2.3230	1.5264	1.5264	2.1052	2.1052	2.3858	2.3858	3.1828	3.1828
C2	1.5681		2.3230	1.0859	2.1052	2.1052	1.5264	1.5264	3.1828	3.1828	2.3858	2.3858
H3	1.0859	2.3230		2.6896	2.2594	2.2594	2.9513	2.9513	2.9091	2.9091	4.0094	4.0094
H4	2.3230	1.0859	2.6896		2.9513	2.9513	2.2594	2.2594	4.0094	4.0094	2.9091	2.9091
C5	1.5264	2.1052	2.2594	2.9513		2.6026	2.9275	1.3404	1.0784	3.3559	3.8802	2.2264
C6	1.5264	2.1052	2.2594	2.9513	2.6026		1.3404	2.9275	3.3559	1.0784	2.2264	3.8802
C7	2.1052	1.5264	2.9513	2.2594	2.9275	1.3404		2.6026	3.8802	2.2264	1.0784	3.3559
C8	2.1052	1.5264	2.9513	2.2594	1.3404	2.9275	2.6026		2.2264	3.8802	3.3559	1.0784
H9	2.3858	3.1828	2.9091	4.0094	1.0784	3.3559	3.8802	2.2264		3.8804	4.8030	2.8304
H10	2.3858	3.1828	2.9091	4.0094	3.3559	1.0784	2.2264	3.8802	3.8804		2.8304	4.8030
H11	3.1828	2.3858	4.0094	2.9091	3.8802	2.2264	1.0784	3.3559	4.8030	2.8304		3.8804
H12	3.1828	2.3858	4.0094	2.9091	2.2264	3.8802	3.3559	1.0784	2.8304	4.8030	3.8804

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.092	C1	C2	H7	85.723
C1	C2	H8	85.723	C1	C5	H8	94.277
C1	C5	H9	131.913	C1	C6	H7	94.277
C1	C6	H10	131.913	C2	C1	C3	121.092
C2	C1	C5	85.723	C2	C1	C6	85.723
C2	H7	C6	94.277	C2	H7	H11	131.913
C2	H8	C5	94.277	C2	H8	H12	131.913
C3	C1	C5	118.784	C3	C1	C6	118.784
C4	C2	H7	118.784	C4	C2	H8	118.784
C5	C1	C6	116.977	C5	H8	H12	133.693
C6	H7	H11	133.693	H7	C6	H10	133.693
H8	C5	H9	133.693

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

using model chemistry: MP3=FULL/6-31G**

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: MP3=FULL/6-31G**

States and conformations

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