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	hartrees
Energy at 0K	-231.455800
Energy at 298.15K
HF Energy	-230.588918
Nuclear repulsion energy	206.779421

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3234	3132	8.23
2	A₁	3132	3034	32.65
3	A₁	1611	1560	0.09
4	A₁	1181	1144	3.24
5	A₁	1042	1010	1.14
6	A₁	955	925	7.09
7	A₁	861	834	0.16
8	A₁	807	781	76.02
9	A₁	383	371	4.97
10	A₂	3200	3100	0.00
11	A₂	1302	1261	0.00
12	A₂	1205	1167	0.00
13	A₂	960	930	0.00
14	A₂	890	862	0.00
15	A₂	782	758	0.00
16	A₂	322	312	0.00
17	B₁	3231	3130	36.95
18	B₁	1586	1537	12.42
19	B₁	1228	1190	4.74
20	B₁	1108	1073	0.04
21	B₁	1012	980	0.53
22	B₁	713	691	44.01
23	B₂	3202	3101	25.86
24	B₂	3124	3026	17.66
25	B₂	1299	1258	33.14
26	B₂	1156	1120	5.74
27	B₂	935	906	6.63
28	B₂	906	878	1.21
29	B₂	833	807	9.20
30	B₂	489	474	4.74

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.794	0.534
C2	0.000	-0.794	0.534
H3	0.000	1.367	1.473
H4	0.000	-1.367	1.473
C5	-1.310	0.679	-0.269
C6	1.310	0.679	-0.269
C7	1.310	-0.679	-0.269
C8	-1.310	-0.679	-0.269
H9	-1.960	1.432	-0.723
H10	1.960	1.432	-0.723
H11	1.960	-1.432	-0.723
H12	-1.960	-1.432	-0.723

	C1	C2	H3	H4	C5	C6	C7	C8	H9	H10	H11	H12
C1		1.5878	1.0998	2.3556	1.5405	1.5405	2.1282	2.1282	2.4146	2.4146	3.2217	3.2217
C2	1.5878		2.3556	1.0998	2.1282	2.1282	1.5405	1.5405	3.2217	3.2217	2.4146	2.4146
H3	1.0998	2.3556		2.7330	2.2850	2.2850	2.9888	2.9888	2.9443	2.9443	4.0618	4.0618
H4	2.3556	1.0998	2.7330		2.9888	2.9888	2.2850	2.2850	4.0618	4.0618	2.9443	2.9443
C5	1.5405	2.1282	2.2850	2.9888		2.6197	2.9508	1.3581	1.0941	3.3865	3.9191	2.2556
C6	1.5405	2.1282	2.2850	2.9888	2.6197		1.3581	2.9508	3.3865	1.0941	2.2556	3.9191
C7	2.1282	1.5405	2.9888	2.2850	2.9508	1.3581		2.6197	3.9191	2.2556	1.0941	3.3865
C8	2.1282	1.5405	2.9888	2.2850	1.3581	2.9508	2.6197		2.2556	3.9191	3.3865	1.0941
H9	2.4146	3.2217	2.9443	4.0618	1.0941	3.3865	3.9191	2.2556		3.9209	4.8559	2.8648
H10	2.4146	3.2217	2.9443	4.0618	3.3865	1.0941	2.2556	3.9191	3.9209		2.8648	4.8559
H11	3.2217	2.4146	4.0618	2.9443	3.9191	2.2556	1.0941	3.3865	4.8559	2.8648		3.9209
H12	3.2217	2.4146	4.0618	2.9443	2.2556	3.9191	3.3865	1.0941	2.8648	4.8559	3.9209

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	121.377	C1	C2	H7	85.724
C1	C2	H8	85.724	C1	C5	H8	94.276
C1	C5	H9	132.109	C1	C6	H7	94.276
C1	C6	H10	132.109	C2	C1	C3	121.377
C2	C1	C5	85.724	C2	C1	C6	85.724
C2	H7	C6	94.276	C2	H7	H11	132.109
C2	H8	C5	94.276	C2	H8	H12	132.109
C3	C1	C5	118.925	C3	C1	C6	118.925
C4	C2	H7	118.925	C4	C2	H8	118.925
C5	C1	C6	116.483	C5	H8	H12	133.515
C6	H7	H11	133.515	H7	C6	H10	133.515
H8	C5	H9	133.515

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

using model chemistry: QCISD/aug-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/aug-cc-pVDZ

States and conformations

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