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	hartrees
Energy at 0K	-232.133573
Energy at 298.15K	-232.140207
HF Energy	-232.133573
Nuclear repulsion energy	220.517526

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3208	3100	0.00
2	A₁'	1298	1255	0.00
3	A₁'	1116	1079	0.00
4	A₁'	944	912	0.00
5	A₁"	1006	972	0.00
6	A₁"	647	625	0.00
7	A₂'	1006	972	0.00
8	A₂"	3200	3093	50.75
9	A₂"	1345	1300	0.12
10	A₂"	975	943	2.99
11	E'	3194	3087	28.90
11	E'	3194	3087	28.90
12	E'	1259	1217	11.15
12	E'	1259	1217	11.15
13	E'	930	899	0.81
13	E'	930	899	0.81
14	E'	841	813	0.06
14	E'	841	813	0.06
15	E'	816	788	52.21
15	E'	816	788	52.21
16	E"	3182	3076	0.00
16	E"	3182	3076	0.00
17	E"	1176	1137	0.00
17	E"	1176	1137	0.00
18	E"	1015	981	0.00
18	E"	1015	981	0.00
19	E"	773	747	0.00
19	E"	773	747	0.00
20	E"	694	671	0.00
20	E"	694	671	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.877	0.778
C2	-0.759	-0.438	0.778
C3	0.759	-0.438	0.778
C4	0.000	0.877	-0.778
C5	0.759	-0.438	-0.778
C6	-0.759	-0.438	-0.778
H7	0.000	1.669	1.510
H8	-1.446	-0.835	1.510
H9	1.446	-0.835	1.510
H10	0.000	1.669	-1.510
H11	1.446	-0.835	-1.510
H12	-1.446	-0.835	-1.510

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5186	1.5186	1.5564	2.1745	2.1745	1.0791	2.3570	2.3570	2.4220	3.2027	3.2027
C2	1.5186		1.5186	2.1745	2.1745	1.5564	2.3570	1.0791	2.3570	3.2027	3.2027	2.4220
C3	1.5186	1.5186		2.1745	1.5564	2.1745	2.3570	2.3570	1.0791	3.2027	2.4220	3.2027
C4	1.5564	2.1745	2.1745		1.5186	1.5186	2.4220	3.2027	3.2027	1.0791	2.3570	2.3570
C5	2.1745	2.1745	1.5564	1.5186		1.5186	3.2027	3.2027	2.4220	2.3570	1.0791	2.3570
C6	2.1745	1.5564	2.1745	1.5186	1.5186		3.2027	2.4220	3.2027	2.3570	2.3570	1.0791
H7	1.0791	2.3570	2.3570	2.4220	3.2027	3.2027		2.8914	2.8914	3.0210	4.1817	4.1817
H8	2.3570	1.0791	2.3570	3.2027	3.2027	2.4220	2.8914		2.8914	4.1817	4.1817	3.0210
H9	2.3570	2.3570	1.0791	3.2027	2.4220	3.2027	2.8914	2.8914		4.1817	3.0210	4.1817
H10	2.4220	3.2027	3.2027	1.0791	2.3570	2.3570	3.0210	4.1817	4.1817		2.8914	2.8914
H11	3.2027	3.2027	2.4220	2.3570	1.0791	2.3570	4.1817	4.1817	3.0210	2.8914		2.8914
H12	3.2027	2.4220	3.2027	2.3570	2.3570	1.0791	4.1817	3.0210	4.1817	2.8914	2.8914

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.500	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.500
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.737	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.500
C2	C3	C5	90.000	C2	C3	H9	129.500
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.737	C3	C1	C4	90.000
C3	C1	H7	129.500	C3	C2	C6	90.000
C3	C2	H8	129.500	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.737
C4	C1	H7	132.737	C4	C5	C6	60.000
C4	C5	H11	129.500	C4	C6	H12	129.500
C5	C3	H9	132.737	C5	C4	C6	60.000
C5	C4	H10	129.500	C5	C6	H12	129.500
C6	C2	H8	132.737	C6	C4	C5	60.000
C6	C4	H10	129.500	C6	C5	H11	129.500

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: B3LYP/cc-pVTZ

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	-0.109
2	C	-0.109
3	C	-0.109
4	C	-0.109
5	C	-0.109
6	C	-0.109
7	H	0.109
8	H	0.109
9	H	0.109
10	H	0.109
11	H	0.109
12	H	0.109

<r²>	101.681
(<r²>)^1/2	10.084

All results from a given calculation for C6H6 (Prismane)

using model chemistry: B3LYP/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₆ (Prismane)