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	hartrees
Energy at 0K	-231.385958
Energy at 298.15K	-231.392587
HF Energy	-230.538971
Nuclear repulsion energy	219.511088

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3228	3077	0.00
2	A₁'	1326	1264	0.00
3	A₁'	1135	1082	0.00
4	A₁'	955	910	0.00
5	A₁"	968	923	0.00
6	A₁"	653	622	0.00
7	A₂'	1004	957	0.00
8	A₂"	3218	3068	50.38
9	A₂"	1366	1302	0.00
10	A₂"	970	924	2.85
11	E'	3211	3062	27.01
11	E'	3211	3062	27.01
12	E'	1279	1219	11.40
12	E'	1279	1219	11.40
13	E'	957	912	0.29
13	E'	957	912	0.29
14	E'	859	819	0.89
14	E'	859	819	0.89
15	E'	831	792	56.40
15	E'	831	792	56.40
16	E"	3199	3051	0.00
16	E"	3199	3051	0.00
17	E"	1166	1112	0.00
17	E"	1166	1112	0.00
18	E"	1022	975	0.00
18	E"	1022	975	0.00
19	E"	782	745	0.00
19	E"	782	745	0.00
20	E"	676	644	0.00
20	E"	676	644	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.882	0.780
C2	-0.763	-0.441	0.780
C3	0.763	-0.441	0.780
C4	0.000	0.882	-0.780
C5	0.763	-0.441	-0.780
C6	-0.763	-0.441	-0.780
H7	0.000	1.678	1.518
H8	-1.453	-0.839	1.518
H9	1.453	-0.839	1.518
H10	0.000	1.678	-1.518
H11	1.453	-0.839	-1.518
H12	-1.453	-0.839	-1.518

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5269	1.5269	1.5604	2.1832	2.1832	1.0855	2.3698	2.3698	2.4321	3.2176	3.2176
C2	1.5269		1.5269	2.1832	2.1832	1.5604	2.3698	1.0855	2.3698	3.2176	3.2176	2.4321
C3	1.5269	1.5269		2.1832	1.5604	2.1832	2.3698	2.3698	1.0855	3.2176	2.4321	3.2176
C4	1.5604	2.1832	2.1832		1.5269	1.5269	2.4321	3.2176	3.2176	1.0855	2.3698	2.3698
C5	2.1832	2.1832	1.5604	1.5269		1.5269	3.2176	3.2176	2.4321	2.3698	1.0855	2.3698
C6	2.1832	1.5604	2.1832	1.5269	1.5269		3.2176	2.4321	3.2176	2.3698	2.3698	1.0855
H7	1.0855	2.3698	2.3698	2.4321	3.2176	3.2176		2.9063	2.9063	3.0357	4.2026	4.2026
H8	2.3698	1.0855	2.3698	3.2176	3.2176	2.4321	2.9063		2.9063	4.2026	4.2026	3.0357
H9	2.3698	2.3698	1.0855	3.2176	2.4321	3.2176	2.9063	2.9063		4.2026	3.0357	4.2026
H10	2.4321	3.2176	3.2176	1.0855	2.3698	2.3698	3.0357	4.2026	4.2026		2.9063	2.9063
H11	3.2176	3.2176	2.4321	2.3698	1.0855	2.3698	4.2026	4.2026	3.0357	2.9063		2.9063
H12	3.2176	2.4321	3.2176	2.3698	2.3698	1.0855	4.2026	3.0357	4.2026	2.9063	2.9063

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.446	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.446
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.808	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.446
C2	C3	C5	90.000	C2	C3	H9	129.446
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.808	C3	C1	C4	90.000
C3	C1	H7	129.446	C3	C2	C6	90.000
C3	C2	H8	129.446	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.808
C4	C1	H7	132.808	C4	C5	C6	60.000
C4	C5	H11	129.446	C4	C6	H12	129.446
C5	C3	H9	132.808	C5	C4	C6	60.000
C5	C4	H10	129.446	C5	C6	H12	129.446
C6	C2	H8	132.808	C6	C4	C5	60.000
C6	C4	H10	129.446	C6	C5	H11	129.446

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: CCSD/6-311G*

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 (Prismane)

using model chemistry: CCSD/6-311G*

States and conformations

All results from a given calculation for C₆H₆ (Prismane)