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	hartrees
Energy at 0K	-231.913894
Energy at 298.15K	-231.908849
HF Energy	-232.073074
Nuclear repulsion energy	220.050668

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3217	3104	0.00
2	A₁'	1302	1257	0.00
3	A₁'	1119	1080	0.00
4	A₁'	950	917	0.00
5	A₁"	1014	978	0.00
6	A₁"	650	627	0.00
7	A₂'	1003	968	0.00
8	A₂"	3209	3096	52.69
9	A₂"	1355	1307	0.00
10	A₂"	979	945	1.67
11	E'	3202	3090	30.23
11	E'	3202	3090	30.23
12	E'	1268	1224	7.09
12	E'	1268	1224	7.09
13	E'	944	911	0.12
13	E'	944	911	0.12
14	E'	850	820	0.02
14	E'	850	820	0.02
15	E'	827	798	40.83
15	E'	827	798	40.83
16	E"	3190	3078	0.00
16	E"	3190	3078	0.00
17	E"	1179	1137	0.00
17	E"	1179	1137	0.00
18	E"	1027	991	0.00
18	E"	1027	991	0.00
19	E"	787	759	0.00
19	E"	787	759	0.00
20	E"	708	683	0.00
20	E"	708	683	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.879	0.779
C2	-0.761	-0.439	0.779
C3	0.761	-0.439	0.779
C4	0.000	0.879	-0.779
C5	0.761	-0.439	-0.779
C6	-0.761	-0.439	-0.779
H7	0.000	1.675	1.512
H8	-1.450	-0.837	1.512
H9	1.450	-0.837	1.512
H10	0.000	1.675	-1.512
H11	1.450	-0.837	-1.512
H12	-1.450	-0.837	-1.512

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5222	1.5222	1.5588	2.1788	2.1788	1.0817	2.3634	2.3634	2.4256	3.2092	3.2092
C2	1.5222		1.5222	2.1788	2.1788	1.5588	2.3634	1.0817	2.3634	3.2092	3.2092	2.4256
C3	1.5222	1.5222		2.1788	1.5588	2.1788	2.3634	2.3634	1.0817	3.2092	2.4256	3.2092
C4	1.5588	2.1788	2.1788		1.5222	1.5222	2.4256	3.2092	3.2092	1.0817	2.3634	2.3634
C5	2.1788	2.1788	1.5588	1.5222		1.5222	3.2092	3.2092	2.4256	2.3634	1.0817	2.3634
C6	2.1788	1.5588	2.1788	1.5222	1.5222		3.2092	2.4256	3.2092	2.3634	2.3634	1.0817
H7	1.0817	2.3634	2.3634	2.4256	3.2092	3.2092		2.9008	2.9008	3.0237	4.1902	4.1902
H8	2.3634	1.0817	2.3634	3.2092	3.2092	2.4256	2.9008		2.9008	4.1902	4.1902	3.0237
H9	2.3634	2.3634	1.0817	3.2092	2.4256	3.2092	2.9008	2.9008		4.1902	3.0237	4.1902
H10	2.4256	3.2092	3.2092	1.0817	2.3634	2.3634	3.0237	4.1902	4.1902		2.9008	2.9008
H11	3.2092	3.2092	2.4256	2.3634	1.0817	2.3634	4.1902	4.1902	3.0237	2.9008		2.9008
H12	3.2092	2.4256	3.2092	2.3634	2.3634	1.0817	4.1902	3.0237	4.1902	2.9008	2.9008

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.593	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.593
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.614	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.593
C2	C3	C5	90.000	C2	C3	H9	129.593
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.614	C3	C1	C4	90.000
C3	C1	H7	129.593	C3	C2	C6	90.000
C3	C2	H8	129.593	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.614
C4	C1	H7	132.614	C4	C5	C6	60.000
C4	C5	H11	129.593	C4	C6	H12	129.593
C5	C3	H9	132.614	C5	C4	C6	60.000
C5	C4	H10	129.593	C5	C6	H12	129.593
C6	C2	H8	132.614	C6	C4	C5	60.000
C6	C4	H10	129.593	C6	C5	H11	129.593

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: G4

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	-0.083
2	C	-0.083
3	C	-0.083
4	C	-0.083
5	C	-0.083
6	C	-0.083
7	H	0.083
8	H	0.083
9	H	0.083
10	H	0.083
11	H	0.083
12	H	0.083

<r²>	101.626
(<r²>)^1/2	10.081

All results from a given calculation for C6H6 (Prismane)

using model chemistry: G4

States and conformations

All results from a given calculation for C₆H₆ (Prismane)