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	hartrees
Energy at 0K	-232.009231
Energy at 298.15K	-232.015953
HF Energy	-232.009231
Nuclear repulsion energy	220.687861

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3246	3246	0.00
2	A₁'	1325	1325	0.00
3	A₁'	1141	1141	0.00
4	A₁'	967	967	0.00
5	A₁"	1022	1022	0.00
6	A₁"	652	652	0.00
7	A₂'	1017	1017	0.00
8	A₂"	3237	3237	41.76
9	A₂"	1378	1378	0.02
10	A₂"	989	989	2.31
11	E'	3230	3230	24.61
11	E'	3230	3230	24.69
12	E'	1289	1289	8.83
12	E'	1289	1289	8.87
13	E'	965	965	0.38
13	E'	965	965	0.39
14	E'	874	874	1.11
14	E'	874	874	1.11
15	E'	835	835	45.20
15	E'	835	835	45.36
16	E"	3218	3218	0.00
16	E"	3218	3218	0.00
17	E"	1197	1197	0.00
17	E"	1197	1197	0.00
18	E"	1038	1038	0.00
18	E"	1038	1038	0.00
19	E"	798	798	0.00
19	E"	798	798	0.00
20	E"	707	707	0.00
20	E"	707	707	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.876	0.777
C2	-0.759	-0.438	0.777
C3	0.759	-0.438	0.777
C4	0.000	0.876	-0.777
C5	0.759	-0.438	-0.777
C6	-0.759	-0.438	-0.777
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		1.5178	1.5178	1.5531	2.1715	2.1715	1.0807	2.3581	2.3581	2.4196	3.2012	3.2012
C2	1.5178		1.5178	2.1715	2.1715	1.5531	2.3581	1.0807	2.3581	3.2012	3.2012	2.4196
C3	1.5178	1.5178		2.1715	1.5531	2.1715	2.3581	2.3581	1.0807	3.2012	2.4196	3.2012
C4	1.5531	2.1715	2.1715		1.5178	1.5178	2.4196	3.2012	3.2012	1.0807	2.3581	2.3581
C5	2.1715	2.1715	1.5531	1.5178		1.5178	3.2012	3.2012	2.4196	2.3581	1.0807	2.3581
C6	2.1715	1.5531	2.1715	1.5178	1.5178		3.2012	2.4196	3.2012	2.3581	2.3581	1.0807
H7	1.0807	2.3581	2.3581	2.4196	3.2012	3.2012		2.8943	2.8943	3.0177	4.1813	4.1813
H8	2.3581	1.0807	2.3581	3.2012	3.2012	2.4196	2.8943		2.8943	4.1813	4.1813	3.0177
H9	2.3581	2.3581	1.0807	3.2012	2.4196	3.2012	2.8943	2.8943		4.1813	3.0177	4.1813
H10	2.4196	3.2012	3.2012	1.0807	2.3581	2.3581	3.0177	4.1813	4.1813		2.8943	2.8943
H11	3.2012	3.2012	2.4196	2.3581	1.0807	2.3581	4.1813	4.1813	3.0177	2.8943		2.8943
H12	3.2012	2.4196	3.2012	2.3581	2.3581	1.0807	4.1813	3.0177	4.1813	2.8943	2.8943

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.560	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.560
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.658	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.560
C2	C3	C5	90.000	C2	C3	H9	129.560
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.658	C3	C1	C4	90.000
C3	C1	H7	129.560	C3	C2	C6	90.000
C3	C2	H8	129.560	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.658
C4	C1	H7	132.658	C4	C5	C6	60.000
C4	C5	H11	129.560	C4	C6	H12	129.560
C5	C3	H9	132.658	C5	C4	C6	60.000
C5	C4	H10	129.560	C5	C6	H12	129.560
C6	C2	H8	132.658	C6	C4	C5	60.000
C6	C4	H10	129.560	C6	C5	H11	129.560

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: wB97X-D/6-31G(2df,p)

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	-0.116
2	C	-0.116
3	C	-0.116
4	C	-0.116
5	C	-0.116
6	C	-0.116
7	H	0.116
8	H	0.116
9	H	0.116
10	H	0.116
11	H	0.116
12	H	0.116

<r²>	100.958
(<r²>)^1/2	10.048

All results from a given calculation for C6H6 (Prismane)

using model chemistry: wB97X-D/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₆ (Prismane)