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	hartrees
Energy at 0K	-37.311380
Energy at 298.15K	-37.317887
HF Energy	-37.311380
Nuclear repulsion energy	109.737896

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3195	3085	0.00
2	A₁'	1304	1259	0.00
3	A₁'	1114	1076	0.00
4	A₁'	936	904	0.00
5	A₁"	981	947	0.00
6	A₁"	630	609	0.00
7	A₂'	979	946	0.00
8	A₂"	3185	3076	60.05
9	A₂"	1341	1295	0.81
10	A₂"	963	930	4.11
11	E'	3180	3071	34.19
11	E'	3180	3071	34.17
12	E'	1260	1217	10.35
12	E'	1260	1217	10.35
13	E'	925	893	0.48
13	E'	925	893	0.48
14	E'	839	811	1.38
14	E'	839	811	1.38
15	E'	807	780	72.84
15	E'	807	780	72.86
16	E"	3164	3055	0.00
16	E"	3164	3055	0.00
17	E"	1151	1112	0.00
17	E"	1151	1112	0.00
18	E"	1003	969	0.00
18	E"	1003	969	0.00
19	E"	762	736	0.00
19	E"	762	736	0.00
20	E"	682	658	0.00
20	E"	682	658	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.891	0.787
C2	-0.771	-0.445	0.787
C3	0.771	-0.445	0.787
C4	0.000	0.891	-0.787
C5	0.771	-0.445	-0.787
C6	-0.771	-0.445	-0.787
H7	0.000	1.694	1.528
H8	-1.467	-0.847	1.528
H9	1.467	-0.847	1.528
H10	0.000	1.694	-1.528
H11	1.467	-0.847	-1.528
H12	-1.467	-0.847	-1.528

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5424	1.5424	1.5735	2.2034	2.2034	1.0930	2.3915	2.3915	2.4502	3.2447	3.2447
C2	1.5424		1.5424	2.2034	2.2034	1.5735	2.3915	1.0930	2.3915	3.2447	3.2447	2.4502
C3	1.5424	1.5424		2.2034	1.5735	2.2034	2.3915	2.3915	1.0930	3.2447	2.4502	3.2447
C4	1.5735	2.2034	2.2034		1.5424	1.5424	2.4502	3.2447	3.2447	1.0930	2.3915	2.3915
C5	2.2034	2.2034	1.5735	1.5424		1.5424	3.2447	3.2447	2.4502	2.3915	1.0930	2.3915
C6	2.2034	1.5735	2.2034	1.5424	1.5424		3.2447	2.4502	3.2447	2.3915	2.3915	1.0930
H7	1.0930	2.3915	2.3915	2.4502	3.2447	3.2447		2.9335	2.9335	3.0562	4.2362	4.2362
H8	2.3915	1.0930	2.3915	3.2447	3.2447	2.4502	2.9335		2.9335	4.2362	4.2362	3.0562
H9	2.3915	2.3915	1.0930	3.2447	2.4502	3.2447	2.9335	2.9335		4.2362	3.0562	4.2362
H10	2.4502	3.2447	3.2447	1.0930	2.3915	2.3915	3.0562	4.2362	4.2362		2.9335	2.9335
H11	3.2447	3.2447	2.4502	2.3915	1.0930	2.3915	4.2362	4.2362	3.0562	2.9335		2.9335
H12	3.2447	2.4502	3.2447	2.3915	2.3915	1.0930	4.2362	3.0562	4.2362	2.9335	2.9335

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.522	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.522
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.708	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.522
C2	C3	C5	90.000	C2	C3	H9	129.522
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.708	C3	C1	C4	90.000
C3	C1	H7	129.522	C3	C2	C6	90.000
C3	C2	H8	129.522	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.708
C4	C1	H7	132.708	C4	C5	C6	60.000
C4	C5	H11	129.522	C4	C6	H12	129.522
C5	C3	H9	132.708	C5	C4	C6	60.000
C5	C4	H10	129.522	C5	C6	H12	129.522
C6	C2	H8	132.708	C6	C4	C5	60.000
C6	C4	H10	129.522	C6	C5	H11	129.522

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: B3LYP/CEP-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	-0.291
2	C	-0.291
3	C	-0.291
4	C	-0.291
5	C	-0.291
6	C	-0.291
7	H	0.291
8	H	0.291
9	H	0.291
10	H	0.291
11	H	0.291
12	H	0.291

<r²>	86.385
(<r²>)^1/2	9.294

All results from a given calculation for C6H6 (Prismane)

using model chemistry: B3LYP/CEP-31G*

States and conformations

All results from a given calculation for C₆H₆ (Prismane)