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	hartrees
Energy at 0K	-231.358582
Energy at 298.15K	-231.365255
HF Energy	-230.518815
Nuclear repulsion energy	218.555324

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3258	3117	0.00
2	A₁'	1334	1276	0.00
3	A₁'	1135	1086	0.00
4	A₁'	946	905	0.00
5	A₁"	1003	959	0.00
6	A₁"	647	619	0.00
7	A₂'	1009	965	0.00
8	A₂"	3247	3107	35.88
9	A₂"	1378	1319	0.03
10	A₂"	968	926	1.92
11	E'	3241	3101	17.61
11	E'	3241	3101	17.61
12	E'	1282	1226	9.17
12	E'	1282	1226	9.17
13	E'	966	924	0.68
13	E'	966	924	0.68
14	E'	851	814	1.13
14	E'	851	814	1.13
15	E'	827	791	46.42
15	E'	827	791	46.42
16	E"	3229	3089	0.00
16	E"	3229	3089	0.00
17	E"	1175	1124	0.00
17	E"	1175	1124	0.00
18	E"	1039	994	0.00
18	E"	1039	994	0.00
19	E"	786	752	0.00
19	E"	786	752	0.00
20	E"	690	661	0.00
20	E"	690	661	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.885	0.783
C2	-0.767	-0.443	0.783
C3	0.767	-0.443	0.783
C4	0.000	0.885	-0.783
C5	0.767	-0.443	-0.783
C6	-0.767	-0.443	-0.783
H7	0.000	1.688	1.526
H8	-1.461	-0.844	1.526
H9	1.461	-0.844	1.526
H10	0.000	1.688	-1.526
H11	1.461	-0.844	-1.526
H12	-1.461	-0.844	-1.526

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5332	1.5332	1.5660	2.1916	2.1916	1.0933	2.3825	2.3825	2.4441	3.2334	3.2334
C2	1.5332		1.5332	2.1916	2.1916	1.5660	2.3825	1.0933	2.3825	3.2334	3.2334	2.4441
C3	1.5332	1.5332		2.1916	1.5660	2.1916	2.3825	2.3825	1.0933	3.2334	2.4441	3.2334
C4	1.5660	2.1916	2.1916		1.5332	1.5332	2.4441	3.2334	3.2334	1.0933	2.3825	2.3825
C5	2.1916	2.1916	1.5660	1.5332		1.5332	3.2334	3.2334	2.4441	2.3825	1.0933	2.3825
C6	2.1916	1.5660	2.1916	1.5332	1.5332		3.2334	2.4441	3.2334	2.3825	2.3825	1.0933
H7	1.0933	2.3825	2.3825	2.4441	3.2334	3.2334		2.9229	2.9229	3.0512	4.2253	4.2253
H8	2.3825	1.0933	2.3825	3.2334	3.2334	2.4441	2.9229		2.9229	4.2253	4.2253	3.0512
H9	2.3825	2.3825	1.0933	3.2334	2.4441	3.2334	2.9229	2.9229		4.2253	3.0512	4.2253
H10	2.4441	3.2334	3.2334	1.0933	2.3825	2.3825	3.0512	4.2253	4.2253		2.9229	2.9229
H11	3.2334	3.2334	2.4441	2.3825	1.0933	2.3825	4.2253	4.2253	3.0512	2.9229		2.9229
H12	3.2334	2.4441	3.2334	2.3825	2.3825	1.0933	4.2253	3.0512	4.2253	2.9229	2.9229

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.464	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.464
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.784	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.464
C2	C3	C5	90.000	C2	C3	H9	129.464
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.784	C3	C1	C4	90.000
C3	C1	H7	129.464	C3	C2	C6	90.000
C3	C2	H8	129.464	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.784
C4	C1	H7	132.784	C4	C5	C6	60.000
C4	C5	H11	129.464	C4	C6	H12	129.464
C5	C3	H9	132.784	C5	C4	C6	60.000
C5	C4	H10	129.464	C5	C6	H12	129.464
C6	C2	H8	132.784	C6	C4	C5	60.000
C6	C4	H10	129.464	C6	C5	H11	129.464

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: CCD/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 (Prismane)

using model chemistry: CCD/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Prismane)