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	hartrees
Energy at 0K	-231.424287
Energy at 298.15K
HF Energy	-230.581396
Nuclear repulsion energy	206.922659

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3242	3110	6.60
2	A₁	3142	3014	34.52
3	A₁	1628	1562	0.06
4	A₁	1189	1141	3.67
5	A₁	1043	1001	1.11
6	A₁	962	923	6.61
7	A₁	868	833	0.01
8	A₁	813	780	66.54
9	A₁	388	373	3.81
10	A₂	3208	3078	0.00
11	A₂	1316	1262	0.00
12	A₂	1201	1153	0.00
13	A₂	965	926	0.00
14	A₂	913	876	0.00
15	A₂	788	756	0.00
16	A₂	324	310	0.00
17	B₁	3239	3108	36.87
18	B₁	1604	1539	6.58
19	B₁	1238	1188	3.96
20	B₁	1104	1060	0.05
21	B₁	1012	971	0.27
22	B₁	720	691	37.67
23	B₂	3209	3079	22.55
24	B₂	3134	3006	17.10
25	B₂	1306	1253	32.57
26	B₂	1162	1115	4.73
27	B₂	948	910	6.99
28	B₂	924	886	1.80
29	B₂	842	807	8.62
30	B₂	494	474	5.40

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.792	0.531
C2	0.000	-0.792	0.531
H3	0.000	1.364	1.473
H4	0.000	-1.364	1.473
C5	-1.310	0.678	-0.268
C6	1.310	0.678	-0.268
C7	1.310	-0.678	-0.268
C8	-1.310	-0.678	-0.268
H9	-1.962	1.433	-0.723
H10	1.962	1.433	-0.723
H11	1.962	-1.433	-0.723
H12	-1.962	-1.433	-0.723

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5841	1.1020	2.3527	1.5388	1.5388	2.1252	2.1252	2.4149	2.4149	3.2205	3.2205
C2	1.5841		2.3527	1.1020	2.1252	2.1252	1.5388	1.5388	3.2205	3.2205	2.4149	2.4149
H3	1.1020	2.3527		2.7276	2.2842	2.2842	2.9862	2.9862	2.9454	2.9454	4.0611	4.0611
H4	2.3527	1.1020	2.7276		2.9862	2.9862	2.2842	2.2842	4.0611	4.0611	2.9454	2.9454
C5	1.5388	2.1252	2.2842	2.9862		2.6202	2.9505	1.3563	1.0961	3.3886	3.9204	2.2558
C6	1.5388	2.1252	2.2842	2.9862	2.6202		1.3563	2.9505	3.3886	1.0961	2.2558	3.9204
C7	2.1252	1.5388	2.9862	2.2842	2.9505	1.3563		2.6202	3.9204	2.2558	1.0961	3.3886
C8	2.1252	1.5388	2.9862	2.2842	1.3563	2.9505	2.6202		2.2558	3.9204	3.3886	1.0961
H9	2.4149	3.2205	2.9454	4.0611	1.0961	3.3886	3.9204	2.2558		3.9237	4.8590	2.8660
H10	2.4149	3.2205	2.9454	4.0611	3.3886	1.0961	2.2558	3.9204	3.9237		2.8660	4.8590
H11	3.2205	2.4149	4.0611	2.9454	3.9204	2.2558	1.0961	3.3886	4.8590	2.8660		3.9237
H12	3.2205	2.4149	4.0611	2.9454	2.2558	3.9204	3.3886	1.0961	2.8660	4.8590	3.9237

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.256	C1	C2	H7	85.755
C1	C2	H8	85.755	C1	C5	H8	94.245
C1	C5	H9	132.123	C1	C6	H7	94.245
C1	C6	H10	132.123	C2	C1	C3	121.256
C2	C1	C5	85.755	C2	C1	C6	85.755
C2	H7	C6	94.245	C2	H7	H11	132.123
C2	H8	C5	94.245	C2	H8	H12	132.123
C3	C1	C5	118.835	C3	C1	C6	118.835
C4	C2	H7	118.835	C4	C2	H8	118.835
C5	C1	C6	116.732	C5	H8	H12	133.525
C6	H7	H11	133.525	H7	C6	H10	133.525
H8	C5	H9	133.525

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

using model chemistry: QCISD/cc-pVDZ

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/cc-pVDZ

States and conformations

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