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	hartrees
Energy at 0K	-231.868255
Energy at 298.15K	-231.874936
HF Energy	-231.868255
Nuclear repulsion energy	221.367515

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3229	3105	0.00
2	A₁'	1330	1279	0.00
3	A₁'	1139	1095	0.00
4	A₁'	958	921	0.05
5	A₁"	1001	963	0.00
6	A₁"	647	622	0.00
7	A₂'	1004	965	0.00
8	A₂"	3221	3097	39.23
9	A₂"	1370	1317	0.17
10	A₂"	984	946	3.85
11	E'	3215	3091	21.60
11	E'	3215	3091	21.59
12	E'	1271	1222	13.60
12	E'	1271	1222	13.69
13	E'	956	919	3.36
13	E'	956	919	3.35
14	E'	863	830	1.26
14	E'	863	829	1.11
15	E'	824	792	51.79
15	E'	823	792	51.85
16	E"	3202	3079	0.00
16	E"	3202	3079	0.00
17	E"	1176	1130	0.00
17	E"	1175	1130	0.00
18	E"	1027	987	0.00
18	E"	1026	986	0.00
19	E"	793	762	0.00
19	E"	792	761	0.00
20	E"	683	657	0.00
20	E"	682	656	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.873	0.774
C2	-0.756	-0.437	0.774
C3	0.756	-0.437	0.774
C4	0.000	0.873	-0.774
C5	0.756	-0.437	-0.774
C6	-0.756	-0.437	-0.774
H7	0.000	1.666	1.508
H8	-1.443	-0.833	1.508
H9	1.443	-0.833	1.508
H10	0.000	1.666	-1.508
H11	1.443	-0.833	-1.508
H12	-1.443	-0.833	-1.508

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5121	1.5121	1.5479	2.1639	2.1639	1.0806	2.3518	2.3518	2.4159	3.1937	3.1937
C2	1.5121		1.5121	2.1639	2.1639	1.5479	2.3518	1.0806	2.3518	3.1937	3.1937	2.4159
C3	1.5121	1.5121		2.1639	1.5479	2.1639	2.3518	2.3518	1.0806	3.1937	2.4159	3.1937
C4	1.5479	2.1639	2.1639		1.5121	1.5121	2.4159	3.1937	3.1937	1.0806	2.3518	2.3518
C5	2.1639	2.1639	1.5479	1.5121		1.5121	3.1937	3.1937	2.4159	2.3518	1.0806	2.3518
C6	2.1639	1.5479	2.1639	1.5121	1.5121		3.1937	2.4159	3.1937	2.3518	2.3518	1.0806
H7	1.0806	2.3518	2.3518	2.4159	3.1937	3.1937		2.8855	2.8855	3.0163	4.1742	4.1742
H8	2.3518	1.0806	2.3518	3.1937	3.1937	2.4159	2.8855		2.8855	4.1742	4.1742	3.0163
H9	2.3518	2.3518	1.0806	3.1937	2.4159	3.1937	2.8855	2.8855		4.1742	3.0163	4.1742
H10	2.4159	3.1937	3.1937	1.0806	2.3518	2.3518	3.0163	4.1742	4.1742		2.8855	2.8855
H11	3.1937	3.1937	2.4159	2.3518	1.0806	2.3518	4.1742	4.1742	3.0163	2.8855		2.8855
H12	3.1937	2.4159	3.1937	2.3518	2.3518	1.0806	4.1742	3.0163	4.1742	2.8855	2.8855

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.452	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.452
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.799	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.452
C2	C3	C5	90.000	C2	C3	H9	129.452
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.799	C3	C1	C4	90.000
C3	C1	H7	129.452	C3	C2	C6	90.000
C3	C2	H8	129.452	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.799
C4	C1	H7	132.799	C4	C5	C6	60.000
C4	C5	H11	129.452	C4	C6	H12	129.452
C5	C3	H9	132.799	C5	C4	C6	60.000
C5	C4	H10	129.452	C5	C6	H12	129.452
C6	C2	H8	132.799	C6	C4	C5	60.000
C6	C4	H10	129.452	C6	C5	H11	129.452

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: PBE1PBE/aug-cc-pVTZ

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	-0.515
2	C	-0.554
3	C	-0.554
4	C	-0.515
5	C	-0.554
6	C	-0.554
7	H	0.512
8	H	0.555
9	H	0.555
10	H	0.512
11	H	0.555
12	H	0.555

<r²>	100.942
(<r²>)^1/2	10.047

All results from a given calculation for C6H6 (Prismane)

using model chemistry: PBE1PBE/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₆ (Prismane)