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	hartrees
Energy at 0K	-231.804451
Energy at 298.15K	-231.811136
HF Energy	-231.538948
Nuclear repulsion energy	220.393817

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3261	3261	0.00
2	A₁'	1328	1328	0.00
3	A₁'	1137	1137	0.00
4	A₁'	966	966	0.00
5	A₁"	1014	1014	0.00
6	A₁"	654	654	0.00
7	A₂'	1019	1019	0.00
8	A₂"	3254	3254	48.78
9	A₂"	1378	1378	0.01
10	A₂"	993	993	1.21
11	E'	3248	3248	26.42
11	E'	3248	3248	26.42
12	E'	1292	1292	8.22
12	E'	1292	1292	8.22
13	E'	958	958	0.11
13	E'	958	958	0.11
14	E'	864	864	0.02
14	E'	864	864	0.02
15	E'	837	837	45.17
15	E'	837	837	45.18
16	E"	3236	3236	0.00
16	E"	3236	3236	0.00
17	E"	1200	1200	0.00
17	E"	1200	1200	0.00
18	E"	1034	1034	0.00
18	E"	1034	1034	0.00
19	E"	787	787	0.00
19	E"	787	787	0.00
20	E"	699	699	0.00
20	E"	699	699	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.878	0.777
C2	-0.760	-0.439	0.777
C3	0.760	-0.439	0.777
C4	0.000	0.878	-0.777
C5	0.760	-0.439	-0.777
C6	-0.760	-0.439	-0.777
H7	0.000	1.672	1.511
H8	-1.448	-0.836	1.511
H9	1.448	-0.836	1.511
H10	0.000	1.672	-1.511
H11	1.448	-0.836	-1.511
H12	-1.448	-0.836	-1.511

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5204	1.5204	1.5547	2.1746	2.1746	1.0812	2.3607	2.3607	2.4221	3.2047	3.2047
C2	1.5204		1.5204	2.1746	2.1746	1.5547	2.3607	1.0812	2.3607	3.2047	3.2047	2.4221
C3	1.5204	1.5204		2.1746	1.5547	2.1746	2.3607	2.3607	1.0812	3.2047	2.4221	3.2047
C4	1.5547	2.1746	2.1746		1.5204	1.5204	2.4221	3.2047	3.2047	1.0812	2.3607	2.3607
C5	2.1746	2.1746	1.5547	1.5204		1.5204	3.2047	3.2047	2.4221	2.3607	1.0812	2.3607
C6	2.1746	1.5547	2.1746	1.5204	1.5204		3.2047	2.4221	3.2047	2.3607	2.3607	1.0812
H7	1.0812	2.3607	2.3607	2.4221	3.2047	3.2047		2.8964	2.8964	3.0215	4.1855	4.1855
H8	2.3607	1.0812	2.3607	3.2047	3.2047	2.4221	2.8964		2.8964	4.1855	4.1855	3.0215
H9	2.3607	2.3607	1.0812	3.2047	2.4221	3.2047	2.8964	2.8964		4.1855	3.0215	4.1855
H10	2.4221	3.2047	3.2047	1.0812	2.3607	2.3607	3.0215	4.1855	4.1855		2.8964	2.8964
H11	3.2047	3.2047	2.4221	2.3607	1.0812	2.3607	4.1855	4.1855	3.0215	2.8964		2.8964
H12	3.2047	2.4221	3.2047	2.3607	2.3607	1.0812	4.1855	3.0215	4.1855	2.8964	2.8964

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.518	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.518
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.712	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.518
C2	C3	C5	90.000	C2	C3	H9	129.519
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.712	C3	C1	C4	90.000
C3	C1	H7	129.518	C3	C2	C6	90.000
C3	C2	H8	129.519	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.712
C4	C1	H7	132.712	C4	C5	C6	60.000
C4	C5	H11	129.518	C4	C6	H12	129.518
C5	C3	H9	132.712	C5	C4	C6	60.000
C5	C4	H10	129.518	C5	C6	H12	129.519
C6	C2	H8	132.712	C6	C4	C5	60.000
C6	C4	H10	129.518	C6	C5	H11	129.519

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: B2PLYP/6-31G**

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	-0.098
2	C	-0.098
3	C	-0.098
4	C	-0.098
5	C	-0.098
6	C	-0.098
7	H	0.098
8	H	0.098
9	H	0.098
10	H	0.098
11	H	0.098
12	H	0.098

<r²>	101.446
(<r²>)^1/2	10.072

All results from a given calculation for C6H6 (Prismane)

using model chemistry: B2PLYP/6-31G**

States and conformations

All results from a given calculation for C₆H₆ (Prismane)