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	hartrees
Energy at 0K	-231.837358
Energy at 298.15K	-231.843959
HF Energy	-231.567901
Nuclear repulsion energy	220.006856

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3229	3229	0.00
2	A₁'	1311	1311	0.00
3	A₁'	1127	1127	0.00
4	A₁'	952	952	0.00
5	A₁"	982	982	0.00
6	A₁"	649	649	0.00
7	A₂'	996	996	0.00
8	A₂"	3221	3221	65.25
9	A₂"	1353	1353	0.01
10	A₂"	975	975	2.96
11	E'	3215	3215	35.84
11	E'	3215	3215	35.84
12	E'	1270	1270	11.73
12	E'	1270	1270	11.72
13	E'	936	936	0.42
13	E'	936	936	0.42
14	E'	849	849	0.35
14	E'	849	849	0.35
15	E'	821	821	57.23
15	E'	821	821	57.23
16	E"	3202	3202	0.00
16	E"	3202	3202	0.00
17	E"	1176	1176	0.00
17	E"	1176	1176	0.00
18	E"	1014	1014	0.00
18	E"	1014	1014	0.00
19	E"	772	772	0.00
19	E"	772	772	0.00
20	E"	679	679	0.00
20	E"	679	679	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.880	0.779
C2	-0.762	-0.440	0.779
C3	0.762	-0.440	0.779
C4	0.000	0.880	-0.779
C5	0.762	-0.440	-0.779
C6	-0.762	-0.440	-0.779
H7	0.000	1.673	1.515
H8	-1.449	-0.837	1.515
H9	1.449	-0.837	1.515
H10	0.000	1.673	-1.515
H11	1.449	-0.837	-1.515
H12	-1.449	-0.837	-1.515

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5235	1.5235	1.5574	2.1787	2.1787	1.0822	2.3635	2.3635	2.4267	3.2100	3.2100
C2	1.5235		1.5235	2.1787	2.1787	1.5574	2.3635	1.0822	2.3635	3.2100	3.2100	2.4267
C3	1.5235	1.5235		2.1787	1.5574	2.1787	2.3635	2.3635	1.0822	3.2100	2.4267	3.2100
C4	1.5574	2.1787	2.1787		1.5235	1.5235	2.4267	3.2100	3.2100	1.0822	2.3635	2.3635
C5	2.1787	2.1787	1.5574	1.5235		1.5235	3.2100	3.2100	2.4267	2.3635	1.0822	2.3635
C6	2.1787	1.5574	2.1787	1.5235	1.5235		3.2100	2.4267	3.2100	2.3635	2.3635	1.0822
H7	1.0822	2.3635	2.3635	2.4267	3.2100	3.2100		2.8978	2.8978	3.0293	4.1921	4.1921
H8	2.3635	1.0822	2.3635	3.2100	3.2100	2.4267	2.8978		2.8978	4.1921	4.1921	3.0293
H9	2.3635	2.3635	1.0822	3.2100	2.4267	3.2100	2.8978	2.8978		4.1921	3.0293	4.1921
H10	2.4267	3.2100	3.2100	1.0822	2.3635	2.3635	3.0293	4.1921	4.1921		2.8978	2.8978
H11	3.2100	3.2100	2.4267	2.3635	1.0822	2.3635	4.1921	4.1921	3.0293	2.8978		2.8978
H12	3.2100	2.4267	3.2100	2.3635	2.3635	1.0822	4.1921	3.0293	4.1921	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	129.417	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.417
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.845	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.417
C2	C3	C5	90.000	C2	C3	H9	129.417
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.845	C3	C1	C4	90.000
C3	C1	H7	129.417	C3	C2	C6	90.000
C3	C2	H8	129.417	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.845
C4	C1	H7	132.845	C4	C5	C6	60.000
C4	C5	H11	129.417	C4	C6	H12	129.417
C5	C3	H9	132.845	C5	C4	C6	60.000
C5	C4	H10	129.417	C5	C6	H12	129.417
C6	C2	H8	132.845	C6	C4	C5	60.000
C6	C4	H10	129.417	C6	C5	H11	129.417

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: B2PLYP/6-311G*

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	-0.190
2	C	-0.190
3	C	-0.190
4	C	-0.190
5	C	-0.190
6	C	-0.190
7	H	0.190
8	H	0.190
9	H	0.190
10	H	0.190
11	H	0.190
12	H	0.190

<r²>	102.053
(<r²>)^1/2	10.102

All results from a given calculation for C6H6 (Prismane)

using model chemistry: B2PLYP/6-311G*

States and conformations

All results from a given calculation for C₆H₆ (Prismane)