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	hartrees
Energy at 0K	-232.140279
Energy at 298.15K	-232.146893
HF Energy	-232.140279
Nuclear repulsion energy	220.520757

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3212	3212	0.00
2	A₁'	1299	1299	0.00
3	A₁'	1117	1117	0.00
4	A₁'	944	944	0.00
5	A₁"	1006	1006	0.00
6	A₁"	647	647	0.00
7	A₂'	1006	1006	0.00
8	A₂"	3204	3204	47.10
9	A₂"	1344	1344	0.32
10	A₂"	975	975	3.09
11	E'	3198	3198	26.84
11	E'	3198	3198	26.84
12	E'	1259	1259	11.58
12	E'	1259	1259	11.58
13	E'	929	929	0.92
13	E'	929	929	0.92
14	E'	842	842	0.02
14	E'	842	842	0.02
15	E'	815	815	53.37
15	E'	815	815	53.37
16	E"	3186	3186	0.00
16	E"	3186	3186	0.00
17	E"	1176	1176	0.00
17	E"	1176	1176	0.00
18	E"	1015	1015	0.00
18	E"	1015	1015	0.00
19	E"	772	772	0.00
19	E"	772	772	0.00
20	E"	694	694	0.00
20	E"	694	694	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.877	0.778
C2	-0.759	-0.438	0.778
C3	0.759	-0.438	0.778
C4	0.000	0.877	-0.778
C5	0.759	-0.438	-0.778
C6	-0.759	-0.438	-0.778
H7	0.000	1.670	1.511
H8	-1.446	-0.835	1.511
H9	1.446	-0.835	1.511
H10	0.000	1.670	-1.511
H11	1.446	-0.835	-1.511
H12	-1.446	-0.835	-1.511

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5185	1.5185	1.5563	2.1744	2.1744	1.0793	2.3571	2.3571	2.4221	3.2028	3.2028
C2	1.5185		1.5185	2.1744	2.1744	1.5563	2.3571	1.0793	2.3571	3.2028	3.2028	2.4221
C3	1.5185	1.5185		2.1744	1.5563	2.1744	2.3571	2.3571	1.0793	3.2028	2.4221	3.2028
C4	1.5563	2.1744	2.1744		1.5185	1.5185	2.4221	3.2028	3.2028	1.0793	2.3571	2.3571
C5	2.1744	2.1744	1.5563	1.5185		1.5185	3.2028	3.2028	2.4221	2.3571	1.0793	2.3571
C6	2.1744	1.5563	2.1744	1.5185	1.5185		3.2028	2.4221	3.2028	2.3571	2.3571	1.0793
H7	1.0793	2.3571	2.3571	2.4221	3.2028	3.2028		2.8917	2.8917	3.0211	4.1820	4.1820
H8	2.3571	1.0793	2.3571	3.2028	3.2028	2.4221	2.8917		2.8917	4.1820	4.1820	3.0211
H9	2.3571	2.3571	1.0793	3.2028	2.4221	3.2028	2.8917	2.8917		4.1820	3.0211	4.1820
H10	2.4221	3.2028	3.2028	1.0793	2.3571	2.3571	3.0211	4.1820	4.1820		2.8917	2.8917
H11	3.2028	3.2028	2.4221	2.3571	1.0793	2.3571	4.1820	4.1820	3.0211	2.8917		2.8917
H12	3.2028	2.4221	3.2028	2.3571	2.3571	1.0793	4.1820	3.0211	4.1820	2.8917	2.8917

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.503	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.503
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.733	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.503
C2	C3	C5	90.000	C2	C3	H9	129.503
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.733	C3	C1	C4	90.000
C3	C1	H7	129.503	C3	C2	C6	90.000
C3	C2	H8	129.503	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.733
C4	C1	H7	132.733	C4	C5	C6	60.000
C4	C5	H11	129.503	C4	C6	H12	129.503
C5	C3	H9	132.733	C5	C4	C6	60.000
C5	C4	H10	129.503	C5	C6	H12	129.503
C6	C2	H8	132.733	C6	C4	C5	60.000
C6	C4	H10	129.503	C6	C5	H11	129.503

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: B3LYPultrafine/Def2TZVPP

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	-0.121
2	C	-0.121
3	C	-0.121
4	C	-0.121
5	C	-0.121
6	C	-0.121
7	H	0.121
8	H	0.121
9	H	0.121
10	H	0.121
11	H	0.121
12	H	0.121

<r²>	101.729
(<r²>)^1/2	10.086

All results from a given calculation for C6H6 (Prismane)

using model chemistry: B3LYPultrafine/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₆ (Prismane)