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	hartrees
Energy at 0K	-231.440711
Energy at 298.15K	-231.447365
HF Energy	-230.567181
Nuclear repulsion energy	220.258629

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3265	3116	0.00
2	A₁'	1316	1256	0.00
3	A₁'	1134	1082	0.00
4	A₁'	956	912	0.00
5	A₁"	998	953	0.00
6	A₁"	656	626	0.00
7	A₂'	1031	984	0.00
8	A₂"	3254	3105	39.52
9	A₂"	1358	1296	1.12
10	A₂"	976	931	1.12
11	E'	3249	3101	21.94
11	E'	3249	3101	21.94
12	E'	1283	1225	10.00
12	E'	1283	1225	10.00
13	E'	948	905	0.26
13	E'	948	905	0.26
14	E'	860	821	0.05
14	E'	860	821	0.05
15	E'	839	801	54.59
15	E'	839	801	54.59
16	E"	3236	3089	0.00
16	E"	3236	3089	0.00
17	E"	1185	1131	0.00
17	E"	1185	1131	0.00
18	E"	1016	970	0.00
18	E"	1016	970	0.00
19	E"	771	735	0.00
19	E"	771	735	0.00
20	E"	670	639	0.00
20	E"	670	639	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.879	0.778
C2	-0.761	-0.439	0.778
C3	0.761	-0.439	0.778
C4	0.000	0.879	-0.778
C5	0.761	-0.439	-0.778
C6	-0.761	-0.439	-0.778
H7	0.000	1.669	1.514
H8	-1.445	-0.834	1.514
H9	1.445	-0.834	1.514
H10	0.000	1.669	-1.514
H11	1.445	-0.834	-1.514
H12	-1.445	-0.834	-1.514

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5218	1.5218	1.5565	2.1768	2.1768	1.0796	2.3588	2.3588	2.4246	3.2058	3.2058
C2	1.5218		1.5218	2.1768	2.1768	1.5565	2.3588	1.0796	2.3588	3.2058	3.2058	2.4246
C3	1.5218	1.5218		2.1768	1.5565	2.1768	2.3588	2.3588	1.0796	3.2058	2.4246	3.2058
C4	1.5565	2.1768	2.1768		1.5218	1.5218	2.4246	3.2058	3.2058	1.0796	2.3588	2.3588
C5	2.1768	2.1768	1.5565	1.5218		1.5218	3.2058	3.2058	2.4246	2.3588	1.0796	2.3588
C6	2.1768	1.5565	2.1768	1.5218	1.5218		3.2058	2.4246	3.2058	2.3588	2.3588	1.0796
H7	1.0796	2.3588	2.3588	2.4246	3.2058	3.2058		2.8902	2.8902	3.0281	4.1860	4.1860
H8	2.3588	1.0796	2.3588	3.2058	3.2058	2.4246	2.8902		2.8902	4.1860	4.1860	3.0281
H9	2.3588	2.3588	1.0796	3.2058	2.4246	3.2058	2.8902	2.8902		4.1860	3.0281	4.1860
H10	2.4246	3.2058	3.2058	1.0796	2.3588	2.3588	3.0281	4.1860	4.1860		2.8902	2.8902
H11	3.2058	3.2058	2.4246	2.3588	1.0796	2.3588	4.1860	4.1860	3.0281	2.8902		2.8902
H12	3.2058	2.4246	3.2058	2.3588	2.3588	1.0796	4.1860	3.0281	4.1860	2.8902	2.8902

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.328	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.328
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.963	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.327
C2	C3	C5	90.000	C2	C3	H9	129.328
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.963	C3	C1	C4	90.000
C3	C1	H7	129.327	C3	C2	C6	90.000
C3	C2	H8	129.328	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.963
C4	C1	H7	132.963	C4	C5	C6	60.000
C4	C5	H11	129.328	C4	C6	H12	129.328
C5	C3	H9	132.963	C5	C4	C6	60.000
C5	C4	H10	129.327	C5	C6	H12	129.328
C6	C2	H8	132.963	C6	C4	C5	60.000
C6	C4	H10	129.327	C6	C5	H11	129.328

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: CCSD/TZVP

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/TZVP

States and conformations

All results from a given calculation for C₆H₆ (Prismane)