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	hartrees
Energy at 0K	-231.982529
Energy at 298.15K	-231.989184
HF Energy	-231.982529
Nuclear repulsion energy	220.642240

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3237	3097	0.00
2	A₁'	1337	1279	0.00
3	A₁'	1139	1089	0.00
4	A₁'	962	920	0.00
5	A₁"	1008	965	0.00
6	A₁"	649	621	0.00
7	A₂'	1002	959	0.00
8	A₂"	3230	3090	56.76
9	A₂"	1382	1322	0.28
10	A₂"	990	947	2.15
11	E'	3223	3084	31.96
11	E'	3223	3084	31.96
12	E'	1286	1230	10.17
12	E'	1286	1230	10.17
13	E'	966	924	0.70
13	E'	966	924	0.70
14	E'	866	829	0.92
14	E'	866	829	0.92
15	E'	831	795	48.74
15	E'	831	795	48.74
16	E"	3210	3071	0.00
16	E"	3210	3071	0.00
17	E"	1188	1136	0.00
17	E"	1188	1136	0.00
18	E"	1032	988	0.00
18	E"	1032	988	0.00
19	E"	798	764	0.00
19	E"	798	764	0.00
20	E"	692	662	0.00
20	E"	692	662	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.876	0.776
C2	-0.759	-0.438	0.776
C3	0.759	-0.438	0.776
C4	0.000	0.876	-0.776
C5	0.759	-0.438	-0.776
C6	-0.759	-0.438	-0.776
H7	0.000	1.673	1.512
H8	-1.449	-0.837	1.512
H9	1.449	-0.837	1.512
H10	0.000	1.673	-1.512
H11	1.449	-0.837	-1.512
H12	-1.449	-0.837	-1.512

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5170	1.5170	1.5524	2.1706	2.1706	1.0851	2.3608	2.3608	2.4234	3.2046	3.2046
C2	1.5170		1.5170	2.1706	2.1706	1.5524	2.3608	1.0851	2.3608	3.2046	3.2046	2.4234
C3	1.5170	1.5170		2.1706	1.5524	2.1706	2.3608	2.3608	1.0851	3.2046	2.4234	3.2046
C4	1.5524	2.1706	2.1706		1.5170	1.5170	2.4234	3.2046	3.2046	1.0851	2.3608	2.3608
C5	2.1706	2.1706	1.5524	1.5170		1.5170	3.2046	3.2046	2.4234	2.3608	1.0851	2.3608
C6	2.1706	1.5524	2.1706	1.5170	1.5170		3.2046	2.4234	3.2046	2.3608	2.3608	1.0851
H7	1.0851	2.3608	2.3608	2.4234	3.2046	3.2046		2.8978	2.8978	3.0247	4.1888	4.1888
H8	2.3608	1.0851	2.3608	3.2046	3.2046	2.4234	2.8978		2.8978	4.1888	4.1888	3.0247
H9	2.3608	2.3608	1.0851	3.2046	2.4234	3.2046	2.8978	2.8978		4.1888	3.0247	4.1888
H10	2.4234	3.2046	3.2046	1.0851	2.3608	2.3608	3.0247	4.1888	4.1888		2.8978	2.8978
H11	3.2046	3.2046	2.4234	2.3608	1.0851	2.3608	4.1888	4.1888	3.0247	2.8978		2.8978
H12	3.2046	2.4234	3.2046	2.3608	2.3608	1.0851	4.1888	3.0247	4.1888	2.8978	2.8978

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.513	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.513
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.719	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.513
C2	C3	C5	90.000	C2	C3	H9	129.513
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.719	C3	C1	C4	90.000
C3	C1	H7	129.513	C3	C2	C6	90.000
C3	C2	H8	129.513	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.719
C4	C1	H7	132.719	C4	C5	C6	60.000
C4	C5	H11	129.513	C4	C6	H12	129.513
C5	C3	H9	132.719	C5	C4	C6	60.000
C5	C4	H10	129.513	C5	C6	H12	129.513
C6	C2	H8	132.719	C6	C4	C5	60.000
C6	C4	H10	129.513	C6	C5	H11	129.513

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: B3PW91/6-31G*

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	-0.157
2	C	-0.157
3	C	-0.157
4	C	-0.157
5	C	-0.157
6	C	-0.157
7	H	0.157
8	H	0.157
9	H	0.157
10	H	0.157
11	H	0.157
12	H	0.157

<r²>	101.021
(<r²>)^1/2	10.051

All results from a given calculation for C6H6 (Prismane)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₆H₆ (Prismane)