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	hartrees
Energy at 0K	-228.072695
Energy at 298.15K	-228.079411
HF Energy	-227.736345
Nuclear repulsion energy	216.510067

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3544	3151	0.00
2	A₁'	1448	1287	0.00
3	A₁'	1225	1088	0.00
4	A₁'	1027	913	0.00
5	A₁"	1127	1002	0.00
6	A₁"	703	625	0.00
7	A₂'	1124	999	0.00
8	A₂"	3532	3140	0.01
9	A₂"	1495	1329	0.92
10	A₂"	1042	926	2.58
11	E'	3522	3131	3.44
11	E'	3522	3131	3.44
12	E'	1411	1254	2.30
12	E'	1411	1254	2.30
13	E'	1123	998	0.22
13	E'	1123	998	0.22
14	E'	943	838	0.64
14	E'	943	838	0.64
15	E'	913	811	7.99
15	E'	913	811	7.99
16	E"	3507	3118	0.00
16	E"	3507	3118	0.00
17	E"	1273	1131	0.00
17	E"	1273	1131	0.00
18	E"	1204	1071	0.00
18	E"	1204	1071	0.00
19	E"	900	800	0.00
19	E"	900	800	0.00
20	E"	815	725	0.00
20	E"	815	725	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.894	0.791
C2	-0.774	-0.447	0.791
C3	0.774	-0.447	0.791
C4	0.000	0.894	-0.791
C5	0.774	-0.447	-0.791
C6	-0.774	-0.447	-0.791
H7	0.000	1.707	1.531
H8	-1.479	-0.854	1.531
H9	1.479	-0.854	1.531
H10	0.000	1.707	-1.531
H11	1.479	-0.854	-1.531
H12	-1.479	-0.854	-1.531

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5486	1.5486	1.5815	2.2134	2.2134	1.0998	2.4061	2.4061	2.4602	3.2607	3.2607
C2	1.5486		1.5486	2.2134	2.2134	1.5815	2.4061	1.0998	2.4061	3.2607	3.2607	2.4602
C3	1.5486	1.5486		2.2134	1.5815	2.2134	2.4061	2.4061	1.0998	3.2607	2.4602	3.2607
C4	1.5815	2.2134	2.2134		1.5486	1.5486	2.4602	3.2607	3.2607	1.0998	2.4061	2.4061
C5	2.2134	2.2134	1.5815	1.5486		1.5486	3.2607	3.2607	2.4602	2.4061	1.0998	2.4061
C6	2.2134	1.5815	2.2134	1.5486	1.5486		3.2607	2.4602	3.2607	2.4061	2.4061	1.0998
H7	1.0998	2.4061	2.4061	2.4602	3.2607	3.2607		2.9572	2.9572	3.0622	4.2570	4.2570
H8	2.4061	1.0998	2.4061	3.2607	3.2607	2.4602	2.9572		2.9572	4.2570	4.2570	3.0622
H9	2.4061	2.4061	1.0998	3.2607	2.4602	3.2607	2.9572	2.9572		4.2570	3.0622	4.2570
H10	2.4602	3.2607	3.2607	1.0998	2.4061	2.4061	3.0622	4.2570	4.2570		2.9572	2.9572
H11	3.2607	3.2607	2.4602	2.4061	1.0998	2.4061	4.2570	4.2570	3.0622	2.9572		2.9572
H12	3.2607	2.4602	3.2607	2.4061	2.4061	1.0998	4.2570	3.0622	4.2570	2.9572	2.9572

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.822	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.822
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.314	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.822
C2	C3	C5	90.000	C2	C3	H9	129.822
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.314	C3	C1	C4	90.000
C3	C1	H7	129.822	C3	C2	C6	90.000
C3	C2	H8	129.822	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.314
C4	C1	H7	132.314	C4	C5	C6	60.000
C4	C5	H11	129.822	C4	C6	H12	129.822
C5	C3	H9	132.314	C5	C4	C6	60.000
C5	C4	H10	129.822	C5	C6	H12	129.822
C6	C2	H8	132.314	C6	C4	C5	60.000
C6	C4	H10	129.822	C6	C5	H11	129.822

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: MP2=FULL/STO-3G

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: MP2=FULL/STO-3G

States and conformations

All results from a given calculation for C₆H₆ (Prismane)