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	hartrees
Energy at 0K	-230.956236
Energy at 298.15K	-230.962842
HF Energy	-230.380236
Nuclear repulsion energy	215.931361

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3241	3110	0.00
2	A₁'	1263	1212	0.00
3	A₁'	1104	1059	0.00
4	A₁'	940	902	0.00
5	A₁"	1017	975	0.00
6	A₁"	653	626	0.00
7	A₂'	1066	1023	0.00
8	A₂"	3223	3093	45.88
9	A₂"	1319	1265	0.05
10	A₂"	933	896	3.19
11	E'	3219	3089	20.93
11	E'	3219	3089	20.93
12	E'	1266	1214	12.64
12	E'	1266	1214	12.64
13	E'	973	933	3.30
13	E'	973	933	3.30
14	E'	826	793	19.77
14	E'	826	793	19.77
15	E'	821	787	31.25
15	E'	821	787	31.25
16	E"	3207	3077	0.00
16	E"	3207	3077	0.00
17	E"	1192	1144	0.00
17	E"	1192	1144	0.00
18	E"	1036	994	0.00
18	E"	1036	994	0.00
19	E"	749	718	0.00
19	E"	749	718	0.00
20	E"	701	673	0.00
20	E"	701	673	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.900	0.793
C2	-0.780	-0.450	0.793
C3	0.780	-0.450	0.793
C4	0.000	0.900	-0.793
C5	0.780	-0.450	-0.793
C6	-0.780	-0.450	-0.793
H7	0.000	1.711	1.518
H8	-1.481	-0.855	1.518
H9	1.481	-0.855	1.518
H10	0.000	1.711	-1.518
H11	1.481	-0.855	-1.518
H12	-1.481	-0.855	-1.518

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5590	1.5590	1.5852	2.2234	2.2234	1.0876	2.4087	2.4087	2.4484	3.2579	3.2579
C2	1.5590		1.5590	2.2234	2.2234	1.5852	2.4087	1.0876	2.4087	3.2579	3.2579	2.4484
C3	1.5590	1.5590		2.2234	1.5852	2.2234	2.4087	2.4087	1.0876	3.2579	2.4484	3.2579
C4	1.5852	2.2234	2.2234		1.5590	1.5590	2.4484	3.2579	3.2579	1.0876	2.4087	2.4087
C5	2.2234	2.2234	1.5852	1.5590		1.5590	3.2579	3.2579	2.4484	2.4087	1.0876	2.4087
C6	2.2234	1.5852	2.2234	1.5590	1.5590		3.2579	2.4484	3.2579	2.4087	2.4087	1.0876
H7	1.0876	2.4087	2.4087	2.4484	3.2579	3.2579		2.9629	2.9629	3.0356	4.2419	4.2419
H8	2.4087	1.0876	2.4087	3.2579	3.2579	2.4484	2.9629		2.9629	4.2419	4.2419	3.0356
H9	2.4087	2.4087	1.0876	3.2579	2.4484	3.2579	2.9629	2.9629		4.2419	3.0356	4.2419
H10	2.4484	3.2579	3.2579	1.0876	2.4087	2.4087	3.0356	4.2419	4.2419		2.9629	2.9629
H11	3.2579	3.2579	2.4484	2.4087	1.0876	2.4087	4.2419	4.2419	3.0356	2.9629		2.9629
H12	3.2579	2.4484	3.2579	2.4087	2.4087	1.0876	4.2419	3.0356	4.2419	2.9629	2.9629

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	130.195	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	130.195
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	131.821	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	130.195
C2	C3	C5	90.000	C2	C3	H9	130.195
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	131.821	C3	C1	C4	90.000
C3	C1	H7	130.195	C3	C2	C6	90.000
C3	C2	H8	130.195	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	131.821
C4	C1	H7	131.821	C4	C5	C6	60.000
C4	C5	H11	130.195	C4	C6	H12	130.195
C5	C3	H9	131.821	C5	C4	C6	60.000
C5	C4	H10	130.195	C5	C6	H12	130.195
C6	C2	H8	131.821	C6	C4	C5	60.000
C6	C4	H10	130.195	C6	C5	H11	130.195

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)