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	hartrees
Energy at 0K	-231.369051
Energy at 298.15K	-231.375761
HF Energy	-230.518087
Nuclear repulsion energy	220.160331

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3292	3074	0.00
2	A₁'	1340	1251	0.00
3	A₁'	1145	1069	0.00
4	A₁'	968	904	0.00
5	A₁"	1006	939	0.00
6	A₁"	657	614	0.00
7	A₂'	1038	969	0.00
8	A₂"	3282	3065	43.10
9	A₂"	1387	1295	0.89
10	A₂"	991	926	2.09
11	E'	3276	3059	24.53
11	E'	3276	3059	24.53
12	E'	1304	1218	10.90
12	E'	1304	1218	10.90
13	E'	970	906	0.33
13	E'	970	906	0.33
14	E'	869	812	0.20
14	E'	869	812	0.20
15	E'	845	789	60.76
15	E'	845	789	60.76
16	E"	3264	3048	0.00
16	E"	3264	3048	0.00
17	E"	1204	1125	0.00
17	E"	1204	1125	0.00
18	E"	1042	973	0.00
18	E"	1042	973	0.00
19	E"	783	731	0.00
19	E"	783	731	0.00
20	E"	695	649	0.00
20	E"	695	649	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.879	0.778
C2	-0.761	-0.440	0.778
C3	0.761	-0.440	0.778
C4	0.000	0.879	-0.778
C5	0.761	-0.440	-0.778
C6	-0.761	-0.440	-0.778
H7	0.000	1.673	1.510
H8	-1.449	-0.837	1.510
H9	1.449	-0.837	1.510
H10	0.000	1.673	-1.510
H11	1.449	-0.837	-1.510
H12	-1.449	-0.837	-1.510

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5230	1.5230	1.5563	2.1775	2.1775	1.0800	2.3622	2.3622	2.4223	3.2064	3.2064
C2	1.5230		1.5230	2.1775	2.1775	1.5563	2.3622	1.0800	2.3622	3.2064	3.2064	2.4223
C3	1.5230	1.5230		2.1775	1.5563	2.1775	2.3622	2.3622	1.0800	3.2064	2.4223	3.2064
C4	1.5563	2.1775	2.1775		1.5230	1.5230	2.4223	3.2064	3.2064	1.0800	2.3622	2.3622
C5	2.1775	2.1775	1.5563	1.5230		1.5230	3.2064	3.2064	2.4223	2.3622	1.0800	2.3622
C6	2.1775	1.5563	2.1775	1.5230	1.5230		3.2064	2.4223	3.2064	2.3622	2.3622	1.0800
H7	1.0800	2.3622	2.3622	2.4223	3.2064	3.2064		2.8981	2.8981	3.0206	4.1860	4.1860
H8	2.3622	1.0800	2.3622	3.2064	3.2064	2.4223	2.8981		2.8981	4.1860	4.1861	3.0206
H9	2.3622	2.3622	1.0800	3.2064	2.4223	3.2064	2.8981	2.8981		4.1860	3.0206	4.1861
H10	2.4223	3.2064	3.2064	1.0800	2.3622	2.3622	3.0206	4.1860	4.1860		2.8981	2.8981
H11	3.2064	3.2064	2.4223	2.3622	1.0800	2.3622	4.1860	4.1861	3.0206	2.8981		2.8981
H12	3.2064	2.4223	3.2064	2.3622	2.3622	1.0800	4.1860	3.0206	4.1861	2.8981	2.8981

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.541	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.541
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.683	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.541
C2	C3	C5	90.000	C2	C3	H9	129.541
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.683	C3	C1	C4	90.000
C3	C1	H7	129.541	C3	C2	C6	90.000
C3	C2	H8	129.541	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.683
C4	C1	H7	132.683	C4	C5	C6	60.000
C4	C5	H11	129.541	C4	C6	H12	129.541
C5	C3	H9	132.683	C5	C4	C6	60.000
C5	C4	H10	129.541	C5	C6	H12	129.541
C6	C2	H8	132.683	C6	C4	C5	60.000
C6	C4	H10	129.541	C6	C5	H11	129.541

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: CCSD/6-31+G**

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/6-31+G**

States and conformations

All results from a given calculation for C₆H₆ (Prismane)