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	hartrees
Energy at 0K	-231.998750
Energy at 298.15K	-232.005467
HF Energy	-231.998750
Nuclear repulsion energy	220.814472

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3253	3253	0.00
2	A₁'	1338	1338	0.00
3	A₁'	1143	1143	0.00
4	A₁'	971	971	0.00
5	A₁"	1024	1024	0.00
6	A₁"	652	652	0.00
7	A₂'	1021	1021	0.00
8	A₂"	3245	3245	45.32
9	A₂"	1391	1391	0.12
10	A₂"	993	993	1.88
11	E'	3239	3239	25.38
11	E'	3239	3239	25.41
12	E'	1299	1299	10.30
12	E'	1299	1299	10.28
13	E'	972	972	0.57
13	E'	972	972	0.57
14	E'	878	878	0.87
14	E'	878	878	0.87
15	E'	836	836	49.95
15	E'	836	836	50.05
16	E"	3227	3227	0.00
16	E"	3227	3227	0.00
17	E"	1205	1205	0.00
17	E"	1205	1205	0.00
18	E"	1039	1039	0.00
18	E"	1039	1039	0.00
19	E"	800	800	0.00
19	E"	800	800	0.00
20	E"	702	702	0.00
20	E"	702	702	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.875	0.776
C2	-0.758	-0.438	0.776
C3	0.758	-0.438	0.776
C4	0.000	0.875	-0.776
C5	0.758	-0.438	-0.776
C6	-0.758	-0.438	-0.776
H7	0.000	1.671	1.509
H8	-1.447	-0.836	1.509
H9	1.447	-0.836	1.509
H10	0.000	1.671	-1.509
H11	1.447	-0.836	-1.509
H12	-1.447	-0.836	-1.509

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5164	1.5164	1.5515	2.1695	2.1695	1.0825	2.3583	2.3583	2.4198	3.2008	3.2008
C2	1.5164		1.5164	2.1695	2.1695	1.5515	2.3583	1.0825	2.3583	3.2008	3.2008	2.4198
C3	1.5164	1.5164		2.1695	1.5515	2.1695	2.3583	2.3583	1.0825	3.2008	2.4198	3.2008
C4	1.5515	2.1695	2.1695		1.5164	1.5164	2.4198	3.2008	3.2008	1.0825	2.3583	2.3583
C5	2.1695	2.1695	1.5515	1.5164		1.5164	3.2008	3.2008	2.4198	2.3583	1.0825	2.3583
C6	2.1695	1.5515	2.1695	1.5164	1.5164		3.2008	2.4198	3.2008	2.3583	2.3583	1.0825
H7	1.0825	2.3583	2.3583	2.4198	3.2008	3.2008		2.8949	2.8949	3.0189	4.1826	4.1826
H8	2.3583	1.0825	2.3583	3.2008	3.2008	2.4198	2.8949		2.8949	4.1826	4.1826	3.0189
H9	2.3583	2.3583	1.0825	3.2008	2.4198	3.2008	2.8949	2.8949		4.1826	3.0189	4.1826
H10	2.4198	3.2008	3.2008	1.0825	2.3583	2.3583	3.0189	4.1826	4.1826		2.8949	2.8949
H11	3.2008	3.2008	2.4198	2.3583	1.0825	2.3583	4.1826	4.1826	3.0189	2.8949		2.8949
H12	3.2008	2.4198	3.2008	2.3583	2.3583	1.0825	4.1826	3.0189	4.1826	2.8949	2.8949

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.549	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.549
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.672	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.549
C2	C3	C5	90.000	C2	C3	H9	129.549
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.672	C3	C1	C4	90.000
C3	C1	H7	129.549	C3	C2	C6	90.000
C3	C2	H8	129.549	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.672
C4	C1	H7	132.672	C4	C5	C6	60.000
C4	C5	H11	129.549	C4	C6	H12	129.549
C5	C3	H9	132.672	C5	C4	C6	60.000
C5	C4	H10	129.549	C5	C6	H12	129.549
C6	C2	H8	132.672	C6	C4	C5	60.000
C6	C4	H10	129.549	C6	C5	H11	129.549

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: wB97X-D/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	-0.117
2	C	-0.117
3	C	-0.117
4	C	-0.117
5	C	-0.117
6	C	-0.117
7	H	0.117
8	H	0.117
9	H	0.117
10	H	0.117
11	H	0.117
12	H	0.117

<r²>	100.868
(<r²>)^1/2	10.043

All results from a given calculation for C6H6 (Prismane)

using model chemistry: wB97X-D/6-31G**

States and conformations

All results from a given calculation for C₆H₆ (Prismane)