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	hartrees
Energy at 0K	-232.044277
Energy at 298.15K	-232.050928
HF Energy	-232.044277
Nuclear repulsion energy	220.402172

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3242	3242	0.00
2	A₁'	1334	1334	0.00
3	A₁'	1138	1138	0.00
4	A₁'	954	954	0.00
5	A₁"	980	980	0.00
6	A₁"	637	637	0.00
7	A₂'	986	986	0.00
8	A₂"	3233	3233	46.12
9	A₂"	1370	1370	0.39
10	A₂"	980	980	3.64
11	E'	3227	3227	25.59
11	E'	3227	3227	25.70
12	E'	1271	1271	12.25
12	E'	1270	1270	12.29
13	E'	951	951	3.59
13	E'	951	951	3.50
14	E'	860	860	1.79
14	E'	859	859	1.64
15	E'	814	814	51.07
15	E'	813	813	51.14
16	E"	3214	3214	0.00
16	E"	3213	3213	0.00
17	E"	1169	1169	0.00
17	E"	1165	1165	0.00
18	E"	1021	1021	0.00
18	E"	1020	1020	0.00
19	E"	786	786	0.00
19	E"	786	786	0.00
20	E"	675	675	0.00
20	E"	675	675	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.877	0.777
C2	-0.760	-0.439	0.777
C3	0.760	-0.439	0.777
C4	0.000	0.877	-0.777
C5	0.760	-0.439	-0.777
C6	-0.760	-0.439	-0.777
H7	0.000	1.674	1.515
H8	-1.450	-0.837	1.515
H9	1.450	-0.837	1.515
H10	0.000	1.674	-1.515
H11	1.450	-0.837	-1.515
H12	-1.450	-0.837	-1.515

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5194	1.5194	1.5531	2.1727	2.1727	1.0862	2.3634	2.3634	2.4257	3.2078	3.2078
C2	1.5194		1.5194	2.1727	2.1727	1.5531	2.3634	1.0862	2.3634	3.2078	3.2078	2.4257
C3	1.5194	1.5194		2.1727	1.5531	2.1727	2.3634	2.3634	1.0862	3.2078	2.4257	3.2078
C4	1.5531	2.1727	2.1727		1.5194	1.5194	2.4257	3.2078	3.2078	1.0862	2.3634	2.3634
C5	2.1727	2.1727	1.5531	1.5194		1.5194	3.2078	3.2078	2.4257	2.3634	1.0862	2.3634
C6	2.1727	1.5531	2.1727	1.5194	1.5194		3.2078	2.4257	3.2078	2.3634	2.3634	1.0862
H7	1.0862	2.3634	2.3634	2.4257	3.2078	3.2078		2.8998	2.8998	3.0290	4.1933	4.1933
H8	2.3634	1.0862	2.3634	3.2078	3.2078	2.4257	2.8998		2.8998	4.1933	4.1933	3.0290
H9	2.3634	2.3634	1.0862	3.2078	2.4257	3.2078	2.8998	2.8998		4.1933	3.0290	4.1933
H10	2.4257	3.2078	3.2078	1.0862	2.3634	2.3634	3.0290	4.1933	4.1933		2.8998	2.8998
H11	3.2078	3.2078	2.4257	2.3634	1.0862	2.3634	4.1933	4.1933	3.0290	2.8998		2.8998
H12	3.2078	2.4257	3.2078	2.3634	2.3634	1.0862	4.1933	3.0290	4.1933	2.8998	2.8998

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.454	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.454
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.796	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.454
C2	C3	C5	90.000	C2	C3	H9	129.455
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.796	C3	C1	C4	90.000
C3	C1	H7	129.454	C3	C2	C6	90.000
C3	C2	H8	129.455	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.796
C4	C1	H7	132.796	C4	C5	C6	60.000
C4	C5	H11	129.454	C4	C6	H12	129.454
C5	C3	H9	132.796	C5	C4	C6	60.000
C5	C4	H10	129.454	C5	C6	H12	129.455
C6	C2	H8	132.796	C6	C4	C5	60.000
C6	C4	H10	129.454	C6	C5	H11	129.455

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: mPW1PW91/daug-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	0.723
2	C	0.654
3	C	0.654
4	C	0.723
5	C	0.654
6	C	0.654
7	H	-0.692
8	H	-0.670
9	H	-0.670
10	H	-0.692
11	H	-0.670
12	H	-0.670

<r²>	101.664
(<r²>)^1/2	10.083

All results from a given calculation for C6H6 (Prismane)

using model chemistry: mPW1PW91/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Prismane)