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	hartrees
Energy at 0K	-231.948131
Energy at 298.15K	-231.954517
HF Energy	-231.948131
Nuclear repulsion energy	217.481006

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3114	3119	0.00
2	A₁'	1250	1252	0.00
3	A₁'	1074	1076	0.00
4	A₁'	898	900	0.00
5	A₁"	954	955	0.00
6	A₁"	619	620	0.00
7	A₂'	944	946	0.00
8	A₂"	3107	3112	73.08
9	A₂"	1290	1292	0.00
10	A₂"	928	929	1.79
11	E'	3101	3106	40.71
11	E'	3101	3106	40.71
12	E'	1204	1206	7.84
12	E'	1204	1206	7.84
13	E'	887	888	0.48
13	E'	887	888	0.48
14	E'	799	800	0.88
14	E'	799	800	0.88
15	E'	779	780	39.12
15	E'	779	780	39.12
16	E"	3088	3093	0.00
16	E"	3088	3093	0.00
17	E"	1119	1121	0.00
17	E"	1119	1121	0.00
18	E"	973	974	0.00
18	E"	973	974	0.00
19	E"	736	737	0.00
19	E"	736	737	0.00
20	E"	664	665	0.00
20	E"	664	665	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.889	0.787
C2	-0.770	-0.445	0.787
C3	0.770	-0.445	0.787
C4	0.000	0.889	-0.787
C5	0.770	-0.445	-0.787
C6	-0.770	-0.445	-0.787
H7	0.000	1.696	1.533
H8	-1.469	-0.848	1.533
H9	1.469	-0.848	1.533
H10	0.000	1.696	-1.533
H11	1.469	-0.848	-1.533
H12	-1.469	-0.848	-1.533

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5406	1.5406	1.5743	2.2027	2.2027	1.0982	2.3939	2.3939	2.4561	3.2492	3.2492
C2	1.5406		1.5406	2.2027	2.2027	1.5743	2.3939	1.0982	2.3939	3.2492	3.2492	2.4561
C3	1.5406	1.5406		2.2027	1.5743	2.2027	2.3939	2.3939	1.0982	3.2492	2.4561	3.2492
C4	1.5743	2.2027	2.2027		1.5406	1.5406	2.4561	3.2492	3.2492	1.0982	2.3939	2.3939
C5	2.2027	2.2027	1.5743	1.5406		1.5406	3.2492	3.2492	2.4561	2.3939	1.0982	2.3939
C6	2.2027	1.5743	2.2027	1.5406	1.5406		3.2492	2.4561	3.2492	2.3939	2.3939	1.0982
H7	1.0982	2.3939	2.3939	2.4561	3.2492	3.2492		2.9371	2.9371	3.0657	4.2456	4.2456
H8	2.3939	1.0982	2.3939	3.2492	3.2492	2.4561	2.9371		2.9371	4.2456	4.2456	3.0657
H9	2.3939	2.3939	1.0982	3.2492	2.4561	3.2492	2.9371	2.9371		4.2456	3.0657	4.2456
H10	2.4561	3.2492	3.2492	1.0982	2.3939	2.3939	3.0657	4.2456	4.2456		2.9371	2.9371
H11	3.2492	3.2492	2.4561	2.3939	1.0982	2.3939	4.2456	4.2456	3.0657	2.9371		2.9371
H12	3.2492	2.4561	3.2492	2.3939	2.3939	1.0982	4.2456	3.0657	4.2456	2.9371	2.9371

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.480	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.480
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.763	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.480
C2	C3	C5	90.000	C2	C3	H9	129.480
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.763	C3	C1	C4	90.000
C3	C1	H7	129.480	C3	C2	C6	90.000
C3	C2	H8	129.480	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.763
C4	C1	H7	132.763	C4	C5	C6	60.000
C4	C5	H11	129.480	C4	C6	H12	129.480
C5	C3	H9	132.763	C5	C4	C6	60.000
C5	C4	H10	129.480	C5	C6	H12	129.480
C6	C2	H8	132.763	C6	C4	C5	60.000
C6	C4	H10	129.480	C6	C5	H11	129.480

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: BLYP/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	0.064
2	C	0.064
3	C	0.064
4	C	0.064
5	C	0.064
6	C	0.064
7	H	-0.064
8	H	-0.064
9	H	-0.064
10	H	-0.064
11	H	-0.064
12	H	-0.064

<r²>	104.041
(<r²>)^1/2	10.200

All results from a given calculation for C6H6 (Prismane)

using model chemistry: BLYP/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Prismane)