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	hartrees
Energy at 0K	-231.548536
Energy at 298.15K	-231.555204
HF Energy	-230.567351
Nuclear repulsion energy	220.424568

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3265	3094	0.00
2	A₁'	1318	1249	0.00
3	A₁'	1136	1076	0.00
4	A₁'	957	907	0.00
5	A₁"	1005	952	0.00
6	A₁"	656	622	0.00
7	A₂'	1035	981	0.00
8	A₂"	3254	3083	38.59
9	A₂"	1360	1289	1.04
10	A₂"	978	927	1.18
11	E'	3249	3079	21.36
11	E'	3249	3079	21.36
12	E'	1285	1218	10.16
12	E'	1285	1218	10.16
13	E'	951	901	0.25
13	E'	951	901	0.25
14	E'	862	817	0.06
14	E'	862	817	0.06
15	E'	841	797	54.84
15	E'	841	797	54.84
16	E"	3236	3066	0.00
16	E"	3236	3066	0.00
17	E"	1187	1125	0.00
17	E"	1187	1125	0.00
18	E"	1019	966	0.00
18	E"	1019	966	0.00
19	E"	774	733	0.00
19	E"	774	733	0.00
20	E"	674	638	0.00
20	E"	674	638	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.878	0.778
C2	-0.760	-0.439	0.778
C3	0.760	-0.439	0.778
C4	0.000	0.878	-0.778
C5	0.760	-0.439	-0.778
C6	-0.760	-0.439	-0.778
H7	0.000	1.668	1.513
H8	-1.444	-0.834	1.513
H9	1.444	-0.834	1.513
H10	0.000	1.668	-1.513
H11	1.444	-0.834	-1.513
H12	-1.444	-0.834	-1.513

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5205	1.5205	1.5554	2.1751	2.1751	1.0790	2.3573	2.3573	2.4228	3.2035	3.2035
C2	1.5205		1.5205	2.1751	2.1751	1.5554	2.3573	1.0790	2.3573	3.2035	3.2035	2.4228
C3	1.5205	1.5205		2.1751	1.5554	2.1751	2.3573	2.3573	1.0790	3.2035	2.4228	3.2035
C4	1.5554	2.1751	2.1751		1.5205	1.5205	2.4228	3.2035	3.2035	1.0790	2.3573	2.3573
C5	2.1751	2.1751	1.5554	1.5205		1.5205	3.2035	3.2035	2.4228	2.3573	1.0790	2.3573
C6	2.1751	1.5554	2.1751	1.5205	1.5205		3.2035	2.4228	3.2035	2.3573	2.3573	1.0790
H7	1.0790	2.3573	2.3573	2.4228	3.2035	3.2035		2.8887	2.8887	3.0254	4.1830	4.1830
H8	2.3573	1.0790	2.3573	3.2035	3.2035	2.4228	2.8887		2.8887	4.1830	4.1830	3.0254
H9	2.3573	2.3573	1.0790	3.2035	2.4228	3.2035	2.8887	2.8887		4.1830	3.0254	4.1830
H10	2.4228	3.2035	3.2035	1.0790	2.3573	2.3573	3.0254	4.1830	4.1830		2.8887	2.8887
H11	3.2035	3.2035	2.4228	2.3573	1.0790	2.3573	4.1830	4.1830	3.0254	2.8887		2.8887
H12	3.2035	2.4228	3.2035	2.3573	2.3573	1.0790	4.1830	3.0254	4.1830	2.8887	2.8887

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.347	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.347
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.937	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.347
C2	C3	C5	90.000	C2	C3	H9	129.347
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.937	C3	C1	C4	90.000
C3	C1	H7	129.347	C3	C2	C6	90.000
C3	C2	H8	129.347	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.937
C4	C1	H7	132.937	C4	C5	C6	60.000
C4	C5	H11	129.347	C4	C6	H12	129.347
C5	C3	H9	132.937	C5	C4	C6	60.000
C5	C4	H10	129.347	C5	C6	H12	129.347
C6	C2	H8	132.937	C6	C4	C5	60.000
C6	C4	H10	129.347	C6	C5	H11	129.347

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: CCSD=FULL/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=FULL/TZVP

States and conformations

All results from a given calculation for C₆H₆ (Prismane)