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	hartrees
Energy at 0K	-232.056946
Energy at 298.15K	-232.063633
HF Energy	-232.056946
Nuclear repulsion energy	220.979142

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3243	3097	0.00
2	A₁'	1321	1261	0.00
3	A₁'	1135	1084	0.00
4	A₁'	959	916	0.00
5	A₁"	1014	969	0.00
6	A₁"	649	620	0.00
7	A₂'	1016	970	0.00
8	A₂"	3234	3088	36.24
9	A₂"	1370	1308	0.11
10	A₂"	982	938	2.88
11	E'	3228	3083	19.37
11	E'	3228	3083	19.39
12	E'	1282	1224	13.23
12	E'	1282	1224	13.25
13	E'	953	910	1.19
13	E'	953	910	1.19
14	E'	866	827	0.27
14	E'	866	827	0.27
15	E'	825	788	61.38
15	E'	825	788	61.43
16	E"	3216	3072	0.00
16	E"	3216	3072	0.00
17	E"	1192	1138	0.00
17	E"	1192	1138	0.00
18	E"	1024	978	0.00
18	E"	1024	978	0.00
19	E"	787	751	0.00
19	E"	787	751	0.00
20	E"	692	661	0.00
20	E"	692	661	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.875	0.776
C2	-0.758	-0.437	0.776
C3	0.758	-0.437	0.776
C4	0.000	0.875	-0.776
C5	0.758	-0.437	-0.776
C6	-0.758	-0.437	-0.776
H7	0.000	1.669	1.508
H8	-1.445	-0.834	1.508
H9	1.445	-0.834	1.508
H10	0.000	1.669	-1.508
H11	1.445	-0.834	-1.508
H12	-1.445	-0.834	-1.508

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5153	1.5153	1.5514	2.1687	2.1687	1.0798	2.3549	2.3549	2.4175	3.1975	3.1975
C2	1.5153		1.5153	2.1687	2.1687	1.5514	2.3549	1.0798	2.3549	3.1975	3.1975	2.4175
C3	1.5153	1.5153		2.1687	1.5514	2.1687	2.3549	2.3549	1.0798	3.1975	2.4175	3.1975
C4	1.5514	2.1687	2.1687		1.5153	1.5153	2.4175	3.1975	3.1975	1.0798	2.3549	2.3549
C5	2.1687	2.1687	1.5514	1.5153		1.5153	3.1975	3.1975	2.4175	2.3549	1.0798	2.3549
C6	2.1687	1.5514	2.1687	1.5153	1.5153		3.1975	2.4175	3.1975	2.3549	2.3549	1.0798
H7	1.0798	2.3549	2.3549	2.4175	3.1975	3.1975		2.8902	2.8902	3.0155	4.1769	4.1769
H8	2.3549	1.0798	2.3549	3.1975	3.1975	2.4175	2.8902		2.8902	4.1769	4.1769	3.0155
H9	2.3549	2.3549	1.0798	3.1975	2.4175	3.1975	2.8902	2.8902		4.1769	3.0155	4.1769
H10	2.4175	3.1975	3.1975	1.0798	2.3549	2.3549	3.0155	4.1769	4.1769		2.8902	2.8902
H11	3.1975	3.1975	2.4175	2.3549	1.0798	2.3549	4.1769	4.1769	3.0155	2.8902		2.8902
H12	3.1975	2.4175	3.1975	2.3549	2.3549	1.0798	4.1769	3.0155	4.1769	2.8902	2.8902

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.541	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.541
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.683	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.541
C2	C3	C5	90.000	C2	C3	H9	129.541
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.683	C3	C1	C4	90.000
C3	C1	H7	129.541	C3	C2	C6	90.000
C3	C2	H8	129.541	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.683
C4	C1	H7	132.683	C4	C5	C6	60.000
C4	C5	H11	129.541	C4	C6	H12	129.541
C5	C3	H9	132.683	C5	C4	C6	60.000
C5	C4	H10	129.541	C5	C6	H12	129.541
C6	C2	H8	132.683	C6	C4	C5	60.000
C6	C4	H10	129.541	C6	C5	H11	129.541

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: wB97X-D/TZVP

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	-0.142
2	C	-0.142
3	C	-0.142
4	C	-0.142
5	C	-0.142
6	C	-0.142
7	H	0.142
8	H	0.142
9	H	0.142
10	H	0.142
11	H	0.142
12	H	0.142

<r²>	101.086
(<r²>)^1/2	10.054

All results from a given calculation for C6H6 (Prismane)

using model chemistry: wB97X-D/TZVP

States and conformations

All results from a given calculation for C₆H₆ (Prismane)