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	hartrees
Energy at 0K	-37.360786
Energy at 298.15K	-37.367461
HF Energy	-37.360786
Nuclear repulsion energy	110.334199

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3245	3245	0.00
2	A₁'	1349	1349	0.00
3	A₁'	1146	1146	0.00
4	A₁'	965	965	0.00
5	A₁"	1011	1011	0.00
6	A₁"	639	639	0.00
7	A₂'	1012	1012	0.00
8	A₂"	3234	3234	64.61
9	A₂"	1389	1389	0.59
10	A₂"	985	985	3.81
11	E'	3229	3229	36.67
11	E'	3229	3229	37.04
12	E'	1297	1297	11.23
12	E'	1297	1297	11.36
13	E'	981	981	1.61
13	E'	981	981	1.63
14	E'	877	877	1.95
14	E'	877	877	1.95
15	E'	834	834	70.08
15	E'	834	834	70.37
16	E"	3215	3215	0.00
16	E"	3215	3215	0.00
17	E"	1184	1184	0.00
17	E"	1184	1184	0.00
18	E"	1042	1042	0.00
18	E"	1042	1042	0.00
19	E"	799	799	0.00
19	E"	799	799	0.00
20	E"	699	699	0.00
20	E"	699	699	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.885	0.782
C2	-0.766	-0.442	0.782
C3	0.766	-0.442	0.782
C4	0.000	0.885	-0.782
C5	0.766	-0.442	-0.782
C6	-0.766	-0.442	-0.782
H7	0.000	1.686	1.521
H8	-1.460	-0.843	1.521
H9	1.460	-0.843	1.521
H10	0.000	1.686	-1.521
H11	1.460	-0.843	-1.521
H12	-1.460	-0.843	-1.521

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5323	1.5323	1.5650	2.1903	2.1903	1.0902	2.3799	2.3799	2.4394	3.2289	3.2289
C2	1.5323		1.5323	2.1903	2.1903	1.5650	2.3799	1.0902	2.3799	3.2289	3.2289	2.4394
C3	1.5323	1.5323		2.1903	1.5650	2.1903	2.3799	2.3799	1.0902	3.2289	2.4394	3.2289
C4	1.5650	2.1903	2.1903		1.5323	1.5323	2.4394	3.2289	3.2289	1.0902	2.3799	2.3799
C5	2.1903	2.1903	1.5650	1.5323		1.5323	3.2289	3.2289	2.4394	2.3799	1.0902	2.3799
C6	2.1903	1.5650	2.1903	1.5323	1.5323		3.2289	2.4394	3.2289	2.3799	2.3799	1.0902
H7	1.0902	2.3799	2.3799	2.4394	3.2289	3.2289		2.9207	2.9207	3.0429	4.2178	4.2178
H8	2.3799	1.0902	2.3799	3.2289	3.2289	2.4394	2.9207		2.9207	4.2178	4.2178	3.0429
H9	2.3799	2.3799	1.0902	3.2289	2.4394	3.2289	2.9207	2.9207		4.2178	3.0429	4.2178
H10	2.4394	3.2289	3.2289	1.0902	2.3799	2.3799	3.0429	4.2178	4.2178		2.9207	2.9207
H11	3.2289	3.2289	2.4394	2.3799	1.0902	2.3799	4.2178	4.2178	3.0429	2.9207		2.9207
H12	3.2289	2.4394	3.2289	2.3799	2.3799	1.0902	4.2178	3.0429	4.2178	2.9207	2.9207

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/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	-0.283
2	C	-0.283
3	C	-0.283
4	C	-0.283
5	C	-0.283
6	C	-0.283
7	H	0.283
8	H	0.283
9	H	0.283
10	H	0.283
11	H	0.283
12	H	0.283

<r²>	85.535
(<r²>)^1/2	9.249

All results from a given calculation for C6H6 (Prismane)

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

States and conformations

All results from a given calculation for C₆H₆ (Prismane)