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	hartrees
Energy at 0K	-231.902630
Energy at 298.15K
HF Energy	-231.595381
Nuclear repulsion energy	220.481467

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3241	3241	0.00
2	A₁'	1299	1299	0.00
3	A₁'	1123	1123	0.00
4	A₁'	950	950	0.00
5	A₁"	998	998	0.00
6	A₁"	650	650	0.00
7	A₂'	1011	1011	0.00
8	A₂"	3233	3233	41.78
9	A₂"	1343	1343	0.48
10	A₂"	977	977	2.18
11	E'	3228	3228	22.90
11	E'	3228	3228	22.90
12	E'	1267	1267	12.18
12	E'	1267	1267	12.18
13	E'	929	929	0.35
13	E'	929	929	0.35
14	E'	848	848	0.31
14	E'	848	848	0.31
15	E'	824	824	58.76
15	E'	824	824	58.76
16	E"	3216	3216	0.00
16	E"	3216	3216	0.00
17	E"	1183	1183	0.00
17	E"	1183	1183	0.00
18	E"	1008	1008	0.00
18	E"	1008	1008	0.00
19	E"	764	764	0.00
19	E"	764	764	0.00
20	E"	678	678	0.00
20	E"	678	678	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	1.512
H8	-1.445	-0.834	1.512
H9	1.445	-0.834	1.512
H10	0.000	1.668	-1.512
H11	1.445	-0.834	-1.512
H12	-1.445	-0.834	-1.512

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5200	1.5200	1.5551	2.1745	2.1745	1.0790	2.3571	2.3571	2.4220	3.2028	3.2028
C2	1.5200		1.5200	2.1745	2.1745	1.5551	2.3571	1.0790	2.3571	3.2028	3.2028	2.4220
C3	1.5200	1.5200		2.1745	1.5551	2.1745	2.3571	2.3571	1.0790	3.2028	2.4220	3.2028
C4	1.5551	2.1745	2.1745		1.5200	1.5200	2.4220	3.2028	3.2028	1.0790	2.3571	2.3571
C5	2.1745	2.1745	1.5551	1.5200		1.5200	3.2028	3.2028	2.4220	2.3571	1.0790	2.3571
C6	2.1745	1.5551	2.1745	1.5200	1.5200		3.2028	2.4220	3.2028	2.3571	2.3571	1.0790
H7	1.0790	2.3571	2.3571	2.4220	3.2028	3.2028		2.8895	2.8895	3.0234	4.1821	4.1821
H8	2.3571	1.0790	2.3571	3.2028	3.2028	2.4220	2.8895		2.8895	4.1821	4.1821	3.0234
H9	2.3571	2.3571	1.0790	3.2028	2.4220	3.2028	2.8895	2.8895		4.1821	3.0234	4.1821
H10	2.4220	3.2028	3.2028	1.0790	2.3571	2.3571	3.0234	4.1821	4.1821		2.8895	2.8895
H11	3.2028	3.2028	2.4220	2.3571	1.0790	2.3571	4.1821	4.1821	3.0234	2.8895		2.8895
H12	3.2028	2.4220	3.2028	2.3571	2.3571	1.0790	4.1821	3.0234	4.1821	2.8895	2.8895

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.393	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.393
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.878	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.393
C2	C3	C5	90.000	C2	C3	H9	129.393
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.878	C3	C1	C4	90.000
C3	C1	H7	129.393	C3	C2	C6	90.000
C3	C2	H8	129.393	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.878
C4	C1	H7	132.878	C4	C5	C6	60.000
C4	C5	H11	129.393	C4	C6	H12	129.393
C5	C3	H9	132.878	C5	C4	C6	60.000
C5	C4	H10	129.393	C5	C6	H12	129.393
C6	C2	H8	132.878	C6	C4	C5	60.000
C6	C4	H10	129.393	C6	C5	H11	129.393

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: B2PLYP=FULLultrafine/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: B2PLYP=FULLultrafine/TZVP

States and conformations

All results from a given calculation for C₆H₆ (Prismane)