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	hartrees
Energy at 0K	-231.915974
Energy at 298.15K	-231.922598
HF Energy	-231.598868
Nuclear repulsion energy	220.573128

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3230	3230	0.00
2	A₁'	1300	1300	0.00
3	A₁'	1123	1123	0.00
4	A₁'	953	953	0.00
5	A₁"	1004	1004	0.00
6	A₁"	644	644	0.00
7	A₂'	1008	1008	0.00
8	A₂"	3222	3222	39.93
9	A₂"	1344	1344	0.67
10	A₂"	980	980	3.43
11	E'	3216	3216	22.17
11	E'	3216	3216	22.17
12	E'	1266	1266	12.13
12	E'	1265	1265	12.12
13	E'	927	927	1.27
13	E'	927	927	1.27
14	E'	849	849	0.01
14	E'	849	849	0.01
15	E'	821	821	53.89
15	E'	821	821	53.90
16	E"	3204	3204	0.00
16	E"	3204	3204	0.00
17	E"	1183	1183	0.00
17	E"	1182	1182	0.00
18	E"	1013	1013	0.00
18	E"	1013	1013	0.00
19	E"	767	767	0.00
19	E"	767	767	0.00
20	E"	687	687	0.00
20	E"	687	687	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.877	0.777
C2	-0.760	-0.439	0.777
C3	0.760	-0.439	0.777
C4	0.000	0.877	-0.777
C5	0.760	-0.439	-0.777
C6	-0.760	-0.439	-0.777
H7	0.000	1.668	1.510
H8	-1.445	-0.834	1.510
H9	1.445	-0.834	1.510
H10	0.000	1.668	-1.510
H11	1.445	-0.834	-1.510
H12	-1.445	-0.834	-1.510

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5194	1.5194	1.5542	2.1736	2.1736	1.0785	2.3566	2.3566	2.4203	3.2013	3.2013
C2	1.5194		1.5194	2.1736	2.1736	1.5542	2.3566	1.0785	2.3566	3.2013	3.2013	2.4203
C3	1.5194	1.5194		2.1736	1.5542	2.1736	2.3566	2.3566	1.0785	3.2013	2.4203	3.2013
C4	1.5542	2.1736	2.1736		1.5194	1.5194	2.4203	3.2013	3.2013	1.0785	2.3566	2.3566
C5	2.1736	2.1736	1.5542	1.5194		1.5194	3.2013	3.2013	2.4203	2.3566	1.0785	2.3566
C6	2.1736	1.5542	2.1736	1.5194	1.5194		3.2013	2.4203	3.2013	2.3566	2.3566	1.0785
H7	1.0785	2.3566	2.3566	2.4203	3.2013	3.2013		2.8895	2.8895	3.0205	4.1801	4.1801
H8	2.3566	1.0785	2.3566	3.2013	3.2013	2.4203	2.8895		2.8895	4.1801	4.1801	3.0205
H9	2.3566	2.3566	1.0785	3.2013	2.4203	3.2013	2.8895	2.8895		4.1801	3.0205	4.1801
H10	2.4203	3.2013	3.2013	1.0785	2.3566	2.3566	3.0205	4.1801	4.1801		2.8895	2.8895
H11	3.2013	3.2013	2.4203	2.3566	1.0785	2.3566	4.1801	4.1801	3.0205	2.8895		2.8895
H12	3.2013	2.4203	3.2013	2.3566	2.3566	1.0785	4.1801	3.0205	4.1801	2.8895	2.8895

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.432	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.432
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.826	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.432
C2	C3	C5	90.000	C2	C3	H9	129.432
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.826	C3	C1	C4	90.000
C3	C1	H7	129.432	C3	C2	C6	90.000
C3	C2	H8	129.432	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.826
C4	C1	H7	132.826	C4	C5	C6	60.000
C4	C5	H11	129.432	C4	C6	H12	129.432
C5	C3	H9	132.826	C5	C4	C6	60.000
C5	C4	H10	129.432	C5	C6	H12	129.432
C6	C2	H8	132.826	C6	C4	C5	60.000
C6	C4	H10	129.432	C6	C5	H11	129.432

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: B2PLYP/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	-0.158
2	C	-0.158
3	C	-0.158
4	C	-0.158
5	C	-0.158
6	C	-0.158
7	H	0.158
8	H	0.158
9	H	0.158
10	H	0.158
11	H	0.158
12	H	0.158

<r²>	101.769
(<r²>)^1/2	10.088

All results from a given calculation for C6H6 (Prismane)

using model chemistry: B2PLYP/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₆H₆ (Prismane)