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	hartrees
Energy at 0K	-231.862085
Energy at 298.15K	-231.868767
HF Energy	-231.862085
Nuclear repulsion energy	221.077982

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3228	3100	0.00
2	A₁'	1337	1285	0.00
3	A₁'	1141	1095	0.00
4	A₁'	958	920	0.00
5	A₁"	1000	960	0.00
6	A₁"	646	621	0.00
7	A₂'	1001	962	0.00
8	A₂"	3221	3093	49.71
9	A₂"	1378	1323	0.05
10	A₂"	984	945	3.31
11	E'	3214	3087	26.38
11	E'	3214	3087	26.38
12	E'	1273	1222	13.51
12	E'	1273	1222	13.51
13	E'	962	924	2.73
13	E'	962	924	2.73
14	E'	864	830	2.33
14	E'	864	830	2.33
15	E'	826	793	54.49
15	E'	826	793	54.49
16	E"	3201	3074	0.00
16	E"	3201	3074	0.00
17	E"	1174	1127	0.00
17	E"	1174	1127	0.00
18	E"	1027	987	0.00
18	E"	1027	987	0.00
19	E"	797	765	0.00
19	E"	797	765	0.00
20	E"	685	658	0.00
20	E"	685	658	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		1.5142	1.5142	1.5496	2.1666	2.1666	1.0823	2.3553	2.3553	2.4189	3.1980	3.1980
C2	1.5142		1.5142	2.1666	2.1666	1.5496	2.3553	1.0823	2.3553	3.1980	3.1980	2.4189
C3	1.5142	1.5142		2.1666	1.5496	2.1666	2.3553	2.3553	1.0823	3.1980	2.4189	3.1980
C4	1.5496	2.1666	2.1666		1.5142	1.5142	2.4189	3.1980	3.1980	1.0823	2.3553	2.3553
C5	2.1666	2.1666	1.5496	1.5142		1.5142	3.1980	3.1980	2.4189	2.3553	1.0823	2.3553
C6	2.1666	1.5496	2.1666	1.5142	1.5142		3.1980	2.4189	3.1980	2.3553	2.3553	1.0823
H7	1.0823	2.3553	2.3553	2.4189	3.1980	3.1980		2.8900	2.8900	3.0200	4.1800	4.1800
H8	2.3553	1.0823	2.3553	3.1980	3.1980	2.4189	2.8900		2.8900	4.1800	4.1800	3.0200
H9	2.3553	2.3553	1.0823	3.1980	2.4189	3.1980	2.8900	2.8900		4.1800	3.0200	4.1800
H10	2.4189	3.1980	3.1980	1.0823	2.3553	2.3553	3.0200	4.1800	4.1800		2.8900	2.8900
H11	3.1980	3.1980	2.4189	2.3553	1.0823	2.3553	4.1800	4.1800	3.0200	2.8900		2.8900
H12	3.1980	2.4189	3.1980	2.3553	2.3553	1.0823	4.1800	3.0200	4.1800	2.8900	2.8900

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	132.785	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	132.785	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	132.785
C4	C1	H7	132.785	C4	C5	C6	60.000
C4	C5	H11	129.463	C4	C6	H12	129.463
C5	C3	H9	132.785	C5	C4	C6	60.000
C5	C4	H10	129.463	C5	C6	H12	129.463
C6	C2	H8	132.785	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: HSEh1PBE/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	-0.097
2	C	-0.097
3	C	-0.097
4	C	-0.097
5	C	-0.097
6	C	-0.097
7	H	0.097
8	H	0.097
9	H	0.097
10	H	0.097
11	H	0.097
12	H	0.097

<r²>	101.041
(<r²>)^1/2	10.052

All results from a given calculation for C6H6 (Prismane)

using model chemistry: HSEh1PBE/6-311G**

States and conformations

All results from a given calculation for C₆H₆ (Prismane)