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	hartrees
Energy at 0K	-230.552752
Energy at 298.15K	-230.559781
HF Energy	-230.552752
Nuclear repulsion energy	221.706683

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁'	3361	3054	0.00	375.39	0.01	0.02
2	A₁'	1415	1286	0.00	24.01	0.04	0.07
3	A₁'	1198	1088	0.00	43.75	0.00	0.00
4	A₁'	1012	919	0.00	23.43	0.69	0.81
5	A₁"	1119	1016	0.00	0.00	0.00	0.00
6	A₁"	703	639	0.00	0.00	0.00	0.00
7	A₂'	1117	1015	0.00	0.00	0.00	0.00
8	A₂"	3350	3043	55.33	0.00	0.00	0.00
9	A₂"	1481	1346	1.00	0.00	0.00	0.00
10	A₂"	1048	952	2.16	0.00	0.00	0.00
11	E'	3344	3038	30.91	52.92	0.75	0.86
11	E'	3344	3038	30.91	52.92	0.75	0.86
12	E'	1384	1257	9.38	4.47	0.75	0.86
12	E'	1384	1257	9.38	4.47	0.75	0.86
13	E'	1037	942	1.73	6.08	0.75	0.86
13	E'	1037	942	1.73	6.08	0.75	0.86
14	E'	914	830	0.05	4.19	0.75	0.86
14	E'	914	830	0.05	4.19	0.75	0.86
15	E'	888	806	63.62	9.10	0.75	0.86
15	E'	888	806	63.62	9.10	0.75	0.86
16	E"	3331	3026	0.00	168.61	0.75	0.86
16	E"	3331	3026	0.00	168.61	0.75	0.86
17	E"	1278	1162	0.00	0.02	0.75	0.86
17	E"	1278	1162	0.00	0.02	0.75	0.86
18	E"	1121	1018	0.00	6.23	0.75	0.86
18	E"	1121	1018	0.00	6.23	0.75	0.86
19	E"	856	778	0.00	1.72	0.75	0.86
19	E"	856	778	0.00	1.72	0.75	0.86
20	E"	767	697	0.00	0.00	0.75	0.86
20	E"	767	697	0.00	0.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.871	0.775
C2	-0.755	-0.436	0.775
C3	0.755	-0.436	0.775
C4	0.000	0.871	-0.775
C5	0.755	-0.436	-0.775
C6	-0.755	-0.436	-0.775
H7	0.000	1.662	1.501
H8	-1.439	-0.831	1.501
H9	1.439	-0.831	1.501
H10	0.000	1.662	-1.501
H11	1.439	-0.831	-1.501
H12	-1.439	-0.831	-1.501

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5091	1.5091	1.5501	2.1634	2.1634	1.0734	2.3444	2.3444	2.4094	3.1859	3.1859
C2	1.5091		1.5091	2.1634	2.1634	1.5501	2.3444	1.0734	2.3444	3.1859	3.1859	2.4094
C3	1.5091	1.5091		2.1634	1.5501	2.1634	2.3444	2.3444	1.0734	3.1859	2.4094	3.1859
C4	1.5501	2.1634	2.1634		1.5091	1.5091	2.4094	3.1859	3.1859	1.0734	2.3444	2.3444
C5	2.1634	2.1634	1.5501	1.5091		1.5091	3.1859	3.1859	2.4094	2.3444	1.0734	2.3444
C6	2.1634	1.5501	2.1634	1.5091	1.5091		3.1859	2.4094	3.1859	2.3444	2.3444	1.0734
H7	1.0734	2.3444	2.3444	2.4094	3.1859	3.1859		2.8787	2.8787	3.0018	4.1591	4.1591
H8	2.3444	1.0734	2.3444	3.1859	3.1859	2.4094	2.8787		2.8787	4.1591	4.1591	3.0018
H9	2.3444	2.3444	1.0734	3.1859	2.4094	3.1859	2.8787	2.8787		4.1591	3.0018	4.1591
H10	2.4094	3.1859	3.1859	1.0734	2.3444	2.3444	3.0018	4.1591	4.1591		2.8787	2.8787
H11	3.1859	3.1859	2.4094	2.3444	1.0734	2.3444	4.1591	4.1591	3.0018	2.8787		2.8787
H12	3.1859	2.4094	3.1859	2.3444	2.3444	1.0734	4.1591	3.0018	4.1591	2.8787	2.8787

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.643	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.643
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.548	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.643
C2	C3	C5	90.000	C2	C3	H9	129.643
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.548	C3	C1	C4	90.000
C3	C1	H7	129.643	C3	C2	C6	90.000
C3	C2	H8	129.643	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.548
C4	C1	H7	132.548	C4	C5	C6	60.000
C4	C5	H11	129.643	C4	C6	H12	129.643
C5	C3	H9	132.548	C5	C4	C6	60.000
C5	C4	H10	129.643	C5	C6	H12	129.643
C6	C2	H8	132.548	C6	C4	C5	60.000
C6	C4	H10	129.643	C6	C5	H11	129.643

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: HF/6-311G**

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	-0.088
2	C	-0.088
3	C	-0.088
4	C	-0.088
5	C	-0.088
6	C	-0.088
7	H	0.088
8	H	0.088
9	H	0.088
10	H	0.088
11	H	0.088
12	H	0.088

<r²>	100.775
(<r²>)^1/2	10.039

All results from a given calculation for C6H6 (Prismane)

using model chemistry: HF/6-311G**

States and conformations

All results from a given calculation for C₆H₆ (Prismane)