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	hartrees
Energy at 0K	-232.069087
Energy at 298.15K	-232.075678
HF Energy	-232.069087
Nuclear repulsion energy	219.309027

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3203	3107	0.00
2	A₁'	1307	1268	0.00
3	A₁'	1116	1083	0.00
4	A₁'	930	903	0.00
5	A₁"	993	964	0.00
6	A₁"	641	621	0.00
7	A₂'	987	957	0.00
8	A₂"	3195	3099	53.11
9	A₂"	1349	1308	0.00
10	A₂"	961	933	2.30
11	E'	3189	3093	28.71
11	E'	3189	3093	28.71
12	E'	1252	1214	9.16
12	E'	1252	1214	9.16
13	E'	934	906	0.96
13	E'	934	906	0.96
14	E'	834	809	1.39
14	E'	834	809	1.39
15	E'	808	784	44.60
15	E'	808	784	44.60
16	E"	3176	3081	0.00
16	E"	3176	3081	0.00
17	E"	1159	1124	0.00
17	E"	1159	1124	0.00
18	E"	1014	984	0.00
18	E"	1014	984	0.00
19	E"	774	750	0.00
19	E"	774	750	0.00
20	E"	688	667	0.00
20	E"	688	667	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.881	0.781
C2	-0.763	-0.441	0.781
C3	0.763	-0.441	0.781
C4	0.000	0.881	-0.781
C5	0.763	-0.441	-0.781
C6	-0.763	-0.441	-0.781
H7	0.000	1.682	1.522
H8	-1.457	-0.841	1.522
H9	1.457	-0.841	1.522
H10	0.000	1.682	-1.522
H11	1.457	-0.841	-1.522
H12	-1.457	-0.841	-1.522

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5266	1.5266	1.5618	2.1840	2.1840	1.0910	2.3746	2.3746	2.4379	3.2236	3.2236
C2	1.5266		1.5266	2.1840	2.1840	1.5618	2.3746	1.0910	2.3746	3.2236	3.2236	2.4379
C3	1.5266	1.5266		2.1840	1.5618	2.1840	2.3746	2.3746	1.0910	3.2236	2.4379	3.2236
C4	1.5618	2.1840	2.1840		1.5266	1.5266	2.4379	3.2236	3.2236	1.0910	2.3746	2.3746
C5	2.1840	2.1840	1.5618	1.5266		1.5266	3.2236	3.2236	2.4379	2.3746	1.0910	2.3746
C6	2.1840	1.5618	2.1840	1.5266	1.5266		3.2236	2.4379	3.2236	2.3746	2.3746	1.0910
H7	1.0910	2.3746	2.3746	2.4379	3.2236	3.2236		2.9138	2.9138	3.0434	4.2133	4.2133
H8	2.3746	1.0910	2.3746	3.2236	3.2236	2.4379	2.9138		2.9138	4.2133	4.2133	3.0434
H9	2.3746	2.3746	1.0910	3.2236	2.4379	3.2236	2.9138	2.9138		4.2133	3.0434	4.2133
H10	2.4379	3.2236	3.2236	1.0910	2.3746	2.3746	3.0434	4.2133	4.2133		2.9138	2.9138
H11	3.2236	3.2236	2.4379	2.3746	1.0910	2.3746	4.2133	4.2133	3.0434	2.9138		2.9138
H12	3.2236	2.4379	3.2236	2.3746	2.3746	1.0910	4.2133	3.0434	4.2133	2.9138	2.9138

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.476	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.476
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.769	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.476
C2	C3	C5	90.000	C2	C3	H9	129.476
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.769	C3	C1	C4	90.000
C3	C1	H7	129.476	C3	C2	C6	90.000
C3	C2	H8	129.476	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.769
C4	C1	H7	132.769	C4	C5	C6	60.000
C4	C5	H11	129.476	C4	C6	H12	129.476
C5	C3	H9	132.769	C5	C4	C6	60.000
C5	C4	H10	129.476	C5	C6	H12	129.476
C6	C2	H8	132.769	C6	C4	C5	60.000
C6	C4	H10	129.476	C6	C5	H11	129.476

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: B3LYPultrafine/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	0.041
2	C	0.041
3	C	0.041
4	C	0.041
5	C	0.041
6	C	0.041
7	H	-0.041
8	H	-0.041
9	H	-0.041
10	H	-0.041
11	H	-0.041
12	H	-0.041

<r²>	102.528
(<r²>)^1/2	10.126

All results from a given calculation for C6H6 (Prismane)

using model chemistry: B3LYPultrafine/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Prismane)