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	hartrees
Energy at 0K	-231.961565
Energy at 298.15K	-231.967908
HF Energy	-231.961565
Nuclear repulsion energy	217.503720

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3125	3119	0.00
2	A₁'	1244	1242	0.00
3	A₁'	1072	1070	0.00
4	A₁'	908	906	0.00
5	A₁"	917	915	0.00
6	A₁"	603	602	0.00
7	A₂'	933	931	0.00
8	A₂"	3119	3113	67.28
9	A₂"	1282	1280	0.53
10	A₂"	933	931	3.21
11	E'	3113	3107	39.33
11	E'	3113	3107	39.34
12	E'	1204	1202	11.82
12	E'	1204	1202	11.83
13	E'	875	874	1.25
13	E'	875	874	1.25
14	E'	801	800	0.02
14	E'	801	800	0.02
15	E'	772	770	49.06
15	E'	772	770	49.07
16	E"	3100	3094	0.00
16	E"	3100	3094	0.00
17	E"	1122	1120	0.00
17	E"	1122	1120	0.00
18	E"	961	959	0.00
18	E"	961	959	0.00
19	E"	722	720	0.00
19	E"	722	720	0.00
20	E"	650	649	0.00
20	E"	650	649	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.890	0.787
C2	-0.771	-0.445	0.787
C3	0.771	-0.445	0.787
C4	0.000	0.890	-0.787
C5	0.771	-0.445	-0.787
C6	-0.771	-0.445	-0.787
H7	0.000	1.694	1.531
H8	-1.467	-0.847	1.531
H9	1.467	-0.847	1.531
H10	0.000	1.694	-1.531
H11	1.467	-0.847	-1.531
H12	-1.467	-0.847	-1.531

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5411	1.5411	1.5749	2.2035	2.2035	1.0952	2.3919	2.3919	2.4538	3.2470	3.2470
C2	1.5411		1.5411	2.2035	2.2035	1.5749	2.3919	1.0952	2.3919	3.2470	3.2470	2.4538
C3	1.5411	1.5411		2.2035	1.5749	2.2035	2.3919	2.3919	1.0952	3.2470	2.4538	3.2470
C4	1.5749	2.2035	2.2035		1.5411	1.5411	2.4538	3.2470	3.2470	1.0952	2.3919	2.3919
C5	2.2035	2.2035	1.5749	1.5411		1.5411	3.2470	3.2470	2.4538	2.3919	1.0952	2.3919
C6	2.2035	1.5749	2.2035	1.5411	1.5411		3.2470	2.4538	3.2470	2.3919	2.3919	1.0952
H7	1.0952	2.3919	2.3919	2.4538	3.2470	3.2470		2.9341	2.9341	3.0616	4.2405	4.2405
H8	2.3919	1.0952	2.3919	3.2470	3.2470	2.4538	2.9341		2.9341	4.2405	4.2405	3.0616
H9	2.3919	2.3919	1.0952	3.2470	2.4538	3.2470	2.9341	2.9341		4.2405	3.0616	4.2405
H10	2.4538	3.2470	3.2470	1.0952	2.3919	2.3919	3.0616	4.2405	4.2405		2.9341	2.9341
H11	3.2470	3.2470	2.4538	2.3919	1.0952	2.3919	4.2405	4.2405	3.0616	2.9341		2.9341
H12	3.2470	2.4538	3.2470	2.3919	2.3919	1.0952	4.2405	3.0616	4.2405	2.9341	2.9341

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.493	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.493
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.746	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.493
C2	C3	C5	90.000	C2	C3	H9	129.493
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.746	C3	C1	C4	90.000
C3	C1	H7	129.493	C3	C2	C6	90.000
C3	C2	H8	129.493	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.746
C4	C1	H7	132.746	C4	C5	C6	60.000
C4	C5	H11	129.493	C4	C6	H12	129.493
C5	C3	H9	132.746	C5	C4	C6	60.000
C5	C4	H10	129.493	C5	C6	H12	129.493
C6	C2	H8	132.746	C6	C4	C5	60.000
C6	C4	H10	129.493	C6	C5	H11	129.493

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: BLYP/aug-cc-pVDZ

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	0.847
2	C	0.847
3	C	0.847
4	C	0.847
5	C	0.847
6	C	0.847
7	H	-0.847
8	H	-0.847
9	H	-0.847
10	H	-0.847
11	H	-0.847
12	H	-0.847

<r²>	104.314
(<r²>)^1/2	10.213

All results from a given calculation for C6H6 (Prismane)

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Prismane)