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	hartrees
Energy at 0K	-229.339994
Energy at 298.15K	-229.346595
HF Energy	-229.339994
Nuclear repulsion energy	217.328241

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3490	3490	0.00
2	A₁'	1439	1439	0.00
3	A₁'	1212	1212	0.00
4	A₁'	1008	1008	0.00
5	A₁"	1082	1082	0.00
6	A₁"	685	685	0.00
7	A₂'	1082	1082	0.00
8	A₂"	3477	3477	0.24
9	A₂"	1484	1484	0.01
10	A₂"	1028	1028	0.90
11	E'	3466	3466	5.39
11	E'	3466	3466	5.39
12	E'	1382	1382	5.88
12	E'	1382	1382	5.88
13	E'	1100	1100	0.15
13	E'	1100	1100	0.15
14	E'	926	926	0.12
14	E'	926	926	0.12
15	E'	892	892	13.76
15	E'	892	892	13.77
16	E"	3450	3450	0.00
16	E"	3450	3450	0.00
17	E"	1239	1239	0.00
17	E"	1239	1239	0.00
18	E"	1165	1165	0.00
18	E"	1165	1165	0.00
19	E"	883	883	0.00
19	E"	883	883	0.00
20	E"	787	787	0.00
20	E"	787	787	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.890	0.788
C2	-0.771	-0.445	0.788
C3	0.771	-0.445	0.788
C4	0.000	0.890	-0.788
C5	0.771	-0.445	-0.788
C6	-0.771	-0.445	-0.788
H7	0.000	1.703	1.526
H8	-1.475	-0.852	1.526
H9	1.475	-0.852	1.526
H10	0.000	1.703	-1.526
H11	1.475	-0.852	-1.526
H12	-1.475	-0.852	-1.526

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5419	1.5419	1.5754	2.2044	2.2044	1.0979	2.3989	2.3989	2.4520	3.2498	3.2498
C2	1.5419		1.5419	2.2044	2.2044	1.5754	2.3989	1.0979	2.3989	3.2498	3.2498	2.4520
C3	1.5419	1.5419		2.2044	1.5754	2.2044	2.3989	2.3989	1.0979	3.2498	2.4520	3.2498
C4	1.5754	2.2044	2.2044		1.5419	1.5419	2.4520	3.2498	3.2498	1.0979	2.3989	2.3989
C5	2.2044	2.2044	1.5754	1.5419		1.5419	3.2498	3.2498	2.4520	2.3989	1.0979	2.3989
C6	2.2044	1.5754	2.2044	1.5419	1.5419		3.2498	2.4520	3.2498	2.3989	2.3989	1.0979
H7	1.0979	2.3989	2.3989	2.4520	3.2498	3.2498		2.9502	2.9502	3.0511	4.2442	4.2442
H8	2.3989	1.0979	2.3989	3.2498	3.2498	2.4520	2.9502		2.9502	4.2442	4.2442	3.0511
H9	2.3989	2.3989	1.0979	3.2498	2.4520	3.2498	2.9502	2.9502		4.2442	3.0511	4.2442
H10	2.4520	3.2498	3.2498	1.0979	2.3989	2.3989	3.0511	4.2442	4.2442		2.9502	2.9502
H11	3.2498	3.2498	2.4520	2.3989	1.0979	2.3989	4.2442	4.2442	3.0511	2.9502		2.9502
H12	3.2498	2.4520	3.2498	2.3989	2.3989	1.0979	4.2442	3.0511	4.2442	2.9502	2.9502

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.889	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.889
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.224	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.889
C2	C3	C5	90.000	C2	C3	H9	129.889
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.224	C3	C1	C4	90.000
C3	C1	H7	129.889	C3	C2	C6	90.000
C3	C2	H8	129.889	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.224
C4	C1	H7	132.224	C4	C5	C6	60.000
C4	C5	H11	129.889	C4	C6	H12	129.889
C5	C3	H9	132.224	C5	C4	C6	60.000
C5	C4	H10	129.889	C5	C6	H12	129.889
C6	C2	H8	132.224	C6	C4	C5	60.000
C6	C4	H10	129.889	C6	C5	H11	129.889

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: TPSSh/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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.079
2	C	-0.079
3	C	-0.079
4	C	-0.079
5	C	-0.079
6	C	-0.079
7	H	0.079
8	H	0.079
9	H	0.079
10	H	0.079
11	H	0.079
12	H	0.079

<r²>	102.541
(<r²>)^1/2	10.126

All results from a given calculation for C6H6 (Prismane)

using model chemistry: TPSSh/STO-3G

States and conformations

All results from a given calculation for C₆H₆ (Prismane)