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	hartrees
Energy at 0K	-231.421810
Energy at 298.15K
HF Energy	-230.574637
Nuclear repulsion energy	208.533492

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3292	3099	8.02
2	A₁	3182	2995	38.01
3	A₁	1657	1559	0.03
4	A₁	1218	1146	2.75
5	A₁	1081	1017	1.36
6	A₁	980	923	7.99
7	A₁	894	841	0.06
8	A₁	828	779	64.18
9	A₁	397	374	3.22
10	A₂	3259	3068	0.00
11	A₂	1348	1269	0.00
12	A₂	1251	1177	0.00
13	A₂	991	933	0.00
14	A₂	916	862	0.00
15	A₂	795	748	0.00
16	A₂	326	307	0.00
17	B₁	3289	3096	43.81
18	B₁	1633	1537	7.03
19	B₁	1275	1201	4.11
20	B₁	1139	1073	0.04
21	B₁	1042	981	0.36
22	B₁	737	694	37.07
23	B₂	3260	3069	27.89
24	B₂	3174	2988	19.26
25	B₂	1344	1265	29.29
26	B₂	1205	1134	5.18
27	B₂	956	900	8.72
28	B₂	933	878	1.48
29	B₂	859	809	5.88
30	B₂	500	470	5.99

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.786	0.525
C2	0.000	-0.786	0.525
H3	0.000	1.349	1.457
H4	0.000	-1.349	1.457
C5	-1.304	0.673	-0.265
C6	1.304	0.673	-0.265
C7	1.304	-0.673	-0.265
C8	-1.304	-0.673	-0.265
H9	-1.944	1.420	-0.714
H10	1.944	1.420	-0.714
H11	1.944	-1.420	-0.714
H12	-1.944	-1.420	-0.714

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5724	1.0890	2.3301	1.5286	1.5286	2.1100	2.1100	2.3909	2.3909	3.1909	3.1909
C2	1.5724		2.3301	1.0890	2.1100	2.1100	1.5286	1.5286	3.1909	3.1909	2.3909	2.3909
H3	1.0890	2.3301		2.6986	2.2635	2.2635	2.9588	2.9588	2.9151	2.9151	4.0202	4.0202
H4	2.3301	1.0890	2.6986		2.9588	2.9588	2.2635	2.2635	4.0202	4.0202	2.9151	2.9151
C5	1.5286	2.1100	2.2635	2.9588		2.6070	2.9337	1.3455	1.0816	3.3625	3.8894	2.2340
C6	1.5286	2.1100	2.2635	2.9588	2.6070		1.3455	2.9337	3.3625	1.0816	2.2340	3.8894
C7	2.1100	1.5286	2.9588	2.2635	2.9337	1.3455		2.6070	3.8894	2.2340	1.0816	3.3625
C8	2.1100	1.5286	2.9588	2.2635	1.3455	2.9337	2.6070		2.2340	3.8894	3.3625	1.0816
H9	2.3909	3.1909	2.9151	4.0202	1.0816	3.3625	3.8894	2.2340		3.8881	4.8148	2.8398
H10	2.3909	3.1909	2.9151	4.0202	3.3625	1.0816	2.2340	3.8894	3.8881		2.8398	4.8148
H11	3.1909	2.3909	4.0202	2.9151	3.8894	2.2340	1.0816	3.3625	4.8148	2.8398		3.8881
H12	3.1909	2.3909	4.0202	2.9151	2.2340	3.8894	3.3625	1.0816	2.8398	4.8148	3.8881

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.138	C1	C2	H7	85.743
C1	C2	H8	85.743	C1	C5	H8	94.257
C1	C5	H9	131.929	C1	C6	H7	94.257
C1	C6	H10	131.929	C2	C1	C3	121.138
C2	C1	C5	85.743	C2	C1	C6	85.743
C2	H7	C6	94.257	C2	H7	H11	131.929
C2	H8	C5	94.257	C2	H8	H12	131.929
C3	C1	C5	118.746	C3	C1	C6	118.746
C4	C2	H7	118.746	C4	C2	H8	118.746
C5	C1	C6	117.021	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: QCISD/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: QCISD/6-31G**

States and conformations

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