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	hartrees
Energy at 0K	-231.304470
Energy at 298.15K	-231.311200
HF Energy	-230.502048
Nuclear repulsion energy	220.272980

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3258	3084	0.00
2	A₁'	1353	1280	0.00
3	A₁'	1152	1091	0.00
4	A₁'	974	922	0.00
5	A₁"	1006	952	0.00
6	A₁"	665	629	0.00
7	A₂'	1035	979	0.00
8	A₂"	3250	3076	39.06
9	A₂"	1401	1326	0.19
10	A₂"	995	942	2.14
11	E'	3244	3070	20.78
11	E'	3244	3070	20.78
12	E'	1308	1238	10.17
12	E'	1308	1238	10.17
13	E'	987	934	0.02
13	E'	987	934	0.02
14	E'	878	831	0.00
14	E'	878	831	0.00
15	E'	851	805	49.96
15	E'	851	805	49.96
16	E"	3233	3060	0.00
16	E"	3233	3060	0.00
17	E"	1202	1137	0.00
17	E"	1202	1137	0.00
18	E"	1055	999	0.00
18	E"	1055	999	0.00
19	E"	803	760	0.00
19	E"	803	760	0.00
20	E"	705	668	0.00
20	E"	705	668	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.878	0.777
C2	-0.760	-0.439	0.777
C3	0.760	-0.439	0.777
C4	0.000	0.878	-0.777
C5	0.760	-0.439	-0.777
C6	-0.760	-0.439	-0.777
H7	0.000	1.677	1.512
H8	-1.452	-0.839	1.512
H9	1.452	-0.839	1.512
H10	0.000	1.677	-1.512
H11	1.452	-0.839	-1.512
H12	-1.452	-0.839	-1.512

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5200	1.5200	1.5549	2.1744	2.1744	1.0860	2.3653	2.3653	2.4254	3.2090	3.2090
C2	1.5200		1.5200	2.1744	2.1744	1.5549	2.3653	1.0860	2.3653	3.2090	3.2090	2.4254
C3	1.5200	1.5200		2.1744	1.5549	2.1744	2.3653	2.3653	1.0860	3.2090	2.4254	3.2090
C4	1.5549	2.1744	2.1744		1.5200	1.5200	2.4254	3.2090	3.2090	1.0860	2.3653	2.3653
C5	2.1744	2.1744	1.5549	1.5200		1.5200	3.2090	3.2090	2.4254	2.3653	1.0860	2.3653
C6	2.1744	1.5549	2.1744	1.5200	1.5200		3.2090	2.4254	3.2090	2.3653	2.3653	1.0860
H7	1.0860	2.3653	2.3653	2.4254	3.2090	3.2090		2.9049	2.9049	3.0247	4.1937	4.1937
H8	2.3653	1.0860	2.3653	3.2090	3.2090	2.4254	2.9049		2.9049	4.1937	4.1937	3.0247
H9	2.3653	2.3653	1.0860	3.2090	2.4254	3.2090	2.9049	2.9049		4.1937	3.0247	4.1937
H10	2.4254	3.2090	3.2090	1.0860	2.3653	2.3653	3.0247	4.1937	4.1937		2.9049	2.9049
H11	3.2090	3.2090	2.4254	2.3653	1.0860	2.3653	4.1937	4.1937	3.0247	2.9049		2.9049
H12	3.2090	2.4254	3.2090	2.3653	2.3653	1.0860	4.1937	3.0247	4.1937	2.9049	2.9049

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.614	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.614
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.588	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.614
C2	C3	C5	90.000	C2	C3	H9	129.614
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.588	C3	C1	C4	90.000
C3	C1	H7	129.614	C3	C2	C6	90.000
C3	C2	H8	129.614	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.588
C4	C1	H7	132.588	C4	C5	C6	60.000
C4	C5	H11	129.614	C4	C6	H12	129.614
C5	C3	H9	132.588	C5	C4	C6	60.000
C5	C4	H10	129.614	C5	C6	H12	129.614
C6	C2	H8	132.588	C6	C4	C5	60.000
C6	C4	H10	129.614	C6	C5	H11	129.614

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: CCD/6-31G*

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/6-31G*

States and conformations

All results from a given calculation for C₆H₆ (Prismane)