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	hartrees
Energy at 0K	-231.543556
Energy at 298.15K
HF Energy	-230.589444
Nuclear repulsion energy	208.641337

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3267	3095	5.89
2	A₁	3163	2997	27.14
3	A₁	1636	1550	0.08
4	A₁	1207	1143	3.79
5	A₁	1063	1007	1.67
6	A₁	972	921	6.96
7	A₁	889	842	0.02
8	A₁	834	790	59.09
9	A₁	394	373	3.13
10	A₂	3233	3063	0.00
11	A₂	1321	1252	0.00
12	A₂	1222	1157	0.00
13	A₂	980	929	0.00
14	A₂	939	890	0.00
15	A₂	798	756	0.00
16	A₂	332	314	0.00
17	B₁	3264	3093	31.31
18	B₁	1612	1528	6.49
19	B₁	1250	1184	3.87
20	B₁	1123	1063	0.01
21	B₁	1030	976	0.40
22	B₁	744	705	35.88
23	B₂	3234	3064	18.48
24	B₂	3155	2989	14.92
25	B₂	1318	1249	33.18
26	B₂	1182	1120	3.13
27	B₂	969	918	5.42
28	B₂	941	891	3.76
29	B₂	858	813	7.59
30	B₂	502	475	5.98

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.786	0.528
C2	0.000	-0.786	0.528
H3	0.000	1.354	1.458
H4	0.000	-1.354	1.458
C5	-1.301	0.671	-0.267
C6	1.301	0.671	-0.267
C7	1.301	-0.671	-0.267
C8	-1.301	-0.671	-0.267
H9	-1.942	1.420	-0.714
H10	1.942	1.420	-0.714
H11	1.942	-1.420	-0.714
H12	-1.942	-1.420	-0.714

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5726	1.0893	2.3337	1.5293	1.5293	2.1093	2.1093	2.3907	2.3907	3.1908	3.1908
C2	1.5726		2.3337	1.0893	2.1093	2.1093	1.5293	1.5293	3.1908	3.1908	2.3907	2.3907
H3	1.0893	2.3337		2.7087	2.2660	2.2660	2.9613	2.9613	2.9141	2.9141	4.0230	4.0230
H4	2.3337	1.0893	2.7087		2.9613	2.9613	2.2660	2.2660	4.0230	4.0230	2.9141	2.9141
C5	1.5293	2.1093	2.2660	2.9613		2.6025	2.9281	1.3418	1.0823	3.3582	3.8843	2.2320
C6	1.5293	2.1093	2.2660	2.9613	2.6025		1.3418	2.9281	3.3582	1.0823	2.2320	3.8843
C7	2.1093	1.5293	2.9613	2.2660	2.9281	1.3418		2.6025	3.8843	2.2320	1.0823	3.3582
C8	2.1093	1.5293	2.9613	2.2660	1.3418	2.9281	2.6025		2.2320	3.8843	3.3582	1.0823
H9	2.3907	3.1908	2.9141	4.0230	1.0823	3.3582	3.8843	2.2320		3.8832	4.8108	2.8399
H10	2.3907	3.1908	2.9141	4.0230	3.3582	1.0823	2.2320	3.8843	3.8832		2.8399	4.8108
H11	3.1908	2.3907	4.0230	2.9141	3.8843	2.2320	1.0823	3.3582	4.8108	2.8399		3.8832
H12	3.1908	2.3907	4.0230	2.9141	2.2320	3.8843	3.3582	1.0823	2.8399	4.8108	3.8832

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.432	C1	C2	H7	85.674
C1	C2	H8	85.674	C1	C5	H8	94.326
C1	C5	H9	131.772	C1	C6	H7	94.326
C1	C6	H10	131.772	C2	C1	C3	121.432
C2	C1	C5	85.674	C2	C1	C6	85.674
C2	H7	C6	94.326	C2	H7	H11	131.772
C2	H8	C5	94.326	C2	H8	H12	131.772
C3	C1	C5	118.880	C3	C1	C6	118.880
C4	C2	H7	118.880	C4	C2	H8	118.880
C5	C1	C6	116.613	C5	H8	H12	133.797
C6	H7	H11	133.797	H7	C6	H10	133.797
H8	C5	H9	133.797

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

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

States and conformations

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