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	hartrees
Energy at 0K	-232.060092
Energy at 298.15K	-232.066797
HF Energy	-232.060092
Nuclear repulsion energy	221.168386

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3234	3234	0.00
2	A₁'	1323	1323	0.00
3	A₁'	1139	1139	0.00
4	A₁'	966	966	0.00
5	A₁"	1017	1017	0.00
6	A₁"	648	648	0.00
7	A₂'	1019	1019	0.00
8	A₂"	3225	3225	36.63
9	A₂"	1371	1371	0.29
10	A₂"	988	988	3.82
11	E'	3219	3219	20.54
11	E'	3219	3219	20.56
12	E'	1285	1285	12.99
12	E'	1285	1285	13.04
13	E'	954	954	1.74
13	E'	954	954	1.73
14	E'	869	869	0.49
14	E'	869	869	0.49
15	E'	829	829	55.69
15	E'	829	829	55.51
16	E"	3207	3207	0.00
16	E"	3207	3207	0.00
17	E"	1196	1196	0.00
17	E"	1196	1196	0.00
18	E"	1030	1030	0.00
18	E"	1030	1030	0.00
19	E"	788	788	0.00
19	E"	788	788	0.00
20	E"	698	698	0.00
20	E"	698	698	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.874	0.775
C2	-0.757	-0.437	0.775
C3	0.757	-0.437	0.775
C4	0.000	0.874	-0.775
C5	0.757	-0.437	-0.775
C6	-0.757	-0.437	-0.775
H7	0.000	1.667	1.507
H8	-1.444	-0.834	1.507
H9	1.444	-0.834	1.507
H10	0.000	1.667	-1.507
H11	1.444	-0.834	-1.507
H12	-1.444	-0.834	-1.507

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5140	1.5140	1.5501	2.1668	2.1668	1.0789	2.3528	2.3528	2.4156	3.1948	3.1948
C2	1.5140		1.5140	2.1668	2.1668	1.5501	2.3528	1.0789	2.3528	3.1948	3.1948	2.4156
C3	1.5140	1.5140		2.1668	1.5501	2.1668	2.3528	2.3528	1.0789	3.1948	2.4156	3.1948
C4	1.5501	2.1668	2.1668		1.5140	1.5140	2.4156	3.1948	3.1948	1.0789	2.3528	2.3528
C5	2.1668	2.1668	1.5501	1.5140		1.5140	3.1948	3.1948	2.4156	2.3528	1.0789	2.3528
C6	2.1668	1.5501	2.1668	1.5140	1.5140		3.1948	2.4156	3.1948	2.3528	2.3528	1.0789
H7	1.0789	2.3528	2.3528	2.4156	3.1948	3.1948		2.8874	2.8874	3.0134	4.1734	4.1734
H8	2.3528	1.0789	2.3528	3.1948	3.1948	2.4156	2.8874		2.8874	4.1734	4.1734	3.0134
H9	2.3528	2.3528	1.0789	3.1948	2.4156	3.1948	2.8874	2.8874		4.1734	3.0134	4.1734
H10	2.4156	3.1948	3.1948	1.0789	2.3528	2.3528	3.0134	4.1734	4.1734		2.8874	2.8874
H11	3.1948	3.1948	2.4156	2.3528	1.0789	2.3528	4.1734	4.1734	3.0134	2.8874		2.8874
H12	3.1948	2.4156	3.1948	2.3528	2.3528	1.0789	4.1734	3.0134	4.1734	2.8874	2.8874

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.527	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.527
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.701	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.527
C2	C3	C5	90.000	C2	C3	H9	129.528
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.701	C3	C1	C4	90.000
C3	C1	H7	129.527	C3	C2	C6	90.000
C3	C2	H8	129.528	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.701
C4	C1	H7	132.701	C4	C5	C6	60.000
C4	C5	H11	129.527	C4	C6	H12	129.527
C5	C3	H9	132.701	C5	C4	C6	60.000
C5	C4	H10	129.527	C5	C6	H12	129.528
C6	C2	H8	132.701	C6	C4	C5	60.000
C6	C4	H10	129.527	C6	C5	H11	129.528

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: wB97X-D/6-311+G(3df,2p)

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	-0.152
2	C	-0.152
3	C	-0.152
4	C	-0.152
5	C	-0.152
6	C	-0.152
7	H	0.152
8	H	0.152
9	H	0.152
10	H	0.152
11	H	0.152
12	H	0.152

<r²>	100.992
(<r²>)^1/2	10.049

All results from a given calculation for C6H6 (Prismane)

using model chemistry: wB97X-D/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₆H₆ (Prismane)