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	hartrees
Energy at 0K	-231.844784
Energy at 298.15K	-231.851468
HF Energy	-231.844784
Nuclear repulsion energy	221.033501

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3232	3100	0.00
2	A₁'	1339	1284	0.00
3	A₁'	1142	1096	0.00
4	A₁'	958	919	0.00
5	A₁"	1000	959	0.00
6	A₁"	646	620	0.00
7	A₂'	1001	960	0.00
8	A₂"	3224	3093	47.17
9	A₂"	1379	1323	0.05
10	A₂"	983	943	3.33
11	E'	3217	3086	24.81
11	E'	3217	3086	24.81
12	E'	1273	1221	13.52
12	E'	1273	1221	13.52
13	E'	963	924	2.76
13	E'	963	924	2.76
14	E'	865	830	2.51
14	E'	865	830	2.51
15	E'	826	792	54.36
15	E'	826	792	54.36
16	E"	3204	3074	0.00
16	E"	3204	3074	0.00
17	E"	1173	1126	0.00
17	E"	1173	1126	0.00
18	E"	1028	986	0.00
18	E"	1028	986	0.00
19	E"	797	765	0.00
19	E"	797	765	0.00
20	E"	685	657	0.00
20	E"	685	657	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.874	0.775
C2	-0.757	-0.437	0.775
C3	0.757	-0.437	0.775
C4	0.000	0.874	-0.775
C5	0.757	-0.437	-0.775
C6	-0.757	-0.437	-0.775
H7	0.000	1.669	1.510
H8	-1.445	-0.834	1.510
H9	1.445	-0.834	1.510
H10	0.000	1.669	-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		1.5146	1.5146	1.5497	2.1669	2.1669	1.0826	2.3559	2.3559	2.4192	3.1986	3.1986
C2	1.5146		1.5146	2.1669	2.1669	1.5497	2.3559	1.0826	2.3559	3.1986	3.1986	2.4192
C3	1.5146	1.5146		2.1669	1.5497	2.1669	2.3559	2.3559	1.0826	3.1986	2.4192	3.1986
C4	1.5497	2.1669	2.1669		1.5146	1.5146	2.4192	3.1986	3.1986	1.0826	2.3559	2.3559
C5	2.1669	2.1669	1.5497	1.5146		1.5146	3.1986	3.1986	2.4192	2.3559	1.0826	2.3559
C6	2.1669	1.5497	2.1669	1.5146	1.5146		3.1986	2.4192	3.1986	2.3559	2.3559	1.0826
H7	1.0826	2.3559	2.3559	2.4192	3.1986	3.1986		2.8907	2.8907	3.0204	4.1808	4.1808
H8	2.3559	1.0826	2.3559	3.1986	3.1986	2.4192	2.8907		2.8907	4.1808	4.1808	3.0204
H9	2.3559	2.3559	1.0826	3.1986	2.4192	3.1986	2.8907	2.8907		4.1808	3.0204	4.1808
H10	2.4192	3.1986	3.1986	1.0826	2.3559	2.3559	3.0204	4.1808	4.1808		2.8907	2.8907
H11	3.1986	3.1986	2.4192	2.3559	1.0826	2.3559	4.1808	4.1808	3.0204	2.8907		2.8907
H12	3.1986	2.4192	3.1986	2.3559	2.3559	1.0826	4.1808	3.0204	4.1808	2.8907	2.8907

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.463	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.463
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.786	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.463
C2	C3	C5	90.000	C2	C3	H9	129.463
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.786	C3	C1	C4	90.000
C3	C1	H7	129.463	C3	C2	C6	90.000
C3	C2	H8	129.463	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.786
C4	C1	H7	132.786	C4	C5	C6	60.000
C4	C5	H11	129.463	C4	C6	H12	129.463
C5	C3	H9	132.786	C5	C4	C6	60.000
C5	C4	H10	129.463	C5	C6	H12	129.463
C6	C2	H8	132.786	C6	C4	C5	60.000
C6	C4	H10	129.463	C6	C5	H11	129.463

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: PBE1PBE/6-311G**

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	-0.095
2	C	-0.095
3	C	-0.095
4	C	-0.095
5	C	-0.095
6	C	-0.095
7	H	0.095
8	H	0.095
9	H	0.095
10	H	0.095
11	H	0.095
12	H	0.095

<r²>	101.063
(<r²>)^1/2	10.053

All results from a given calculation for C6H6 (Prismane)

using model chemistry: PBE1PBE/6-311G**

States and conformations

All results from a given calculation for C₆H₆ (Prismane)