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	hartrees
Energy at 0K	-232.024944
Energy at 298.15K	-232.031351
HF Energy	-232.024944
Nuclear repulsion energy	218.726861

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3129	3129	0.00
2	A₁'	1243	1243	0.00
3	A₁'	1076	1076	0.00
4	A₁'	911	911	0.00
5	A₁"	964	964	0.00
6	A₁"	626	626	0.00
7	A₂'	964	964	0.00
8	A₂"	3122	3122	61.78
9	A₂"	1285	1285	0.28
10	A₂"	941	941	2.80
11	E'	3116	3116	35.70
11	E'	3116	3116	35.70
12	E'	1212	1212	10.96
12	E'	1212	1212	10.95
13	E'	883	883	0.30
13	E'	883	883	0.30
14	E'	805	805	0.38
14	E'	805	805	0.38
15	E'	785	785	49.36
15	E'	785	785	49.36
16	E"	3104	3104	0.00
16	E"	3104	3104	0.00
17	E"	1137	1137	0.00
17	E"	1137	1137	0.00
18	E"	973	973	0.00
18	E"	973	973	0.00
19	E"	733	733	0.00
19	E"	733	733	0.00
20	E"	669	669	0.00
20	E"	669	669	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.885	0.784
C2	-0.766	-0.442	0.784
C3	0.766	-0.442	0.784
C4	0.000	0.885	-0.784
C5	0.766	-0.442	-0.784
C6	-0.766	-0.442	-0.784
H7	0.000	1.682	1.521
H8	-1.457	-0.841	1.521
H9	1.457	-0.841	1.521
H10	0.000	1.682	-1.521
H11	1.457	-0.841	-1.521
H12	-1.457	-0.841	-1.521

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5322	1.5322	1.5685	2.1927	2.1927	1.0859	2.3757	2.3757	2.4394	3.2273	3.2273
C2	1.5322		1.5322	2.1927	2.1927	1.5685	2.3757	1.0859	2.3757	3.2273	3.2273	2.4394
C3	1.5322	1.5322		2.1927	1.5685	2.1927	2.3757	2.3757	1.0859	3.2273	2.4394	3.2273
C4	1.5685	2.1927	2.1927		1.5322	1.5322	2.4394	3.2273	3.2273	1.0859	2.3757	2.3757
C5	2.1927	2.1927	1.5685	1.5322		1.5322	3.2273	3.2273	2.4394	2.3757	1.0859	2.3757
C6	2.1927	1.5685	2.1927	1.5322	1.5322		3.2273	2.4394	3.2273	2.3757	2.3757	1.0859
H7	1.0859	2.3757	2.3757	2.4394	3.2273	3.2273		2.9141	2.9141	3.0419	4.2125	4.2125
H8	2.3757	1.0859	2.3757	3.2273	3.2273	2.4394	2.9141		2.9141	4.2125	4.2125	3.0419
H9	2.3757	2.3757	1.0859	3.2273	2.4394	3.2273	2.9141	2.9141		4.2125	3.0419	4.2125
H10	2.4394	3.2273	3.2273	1.0859	2.3757	2.3757	3.0419	4.2125	4.2125		2.9141	2.9141
H11	3.2273	3.2273	2.4394	2.3757	1.0859	2.3757	4.2125	4.2125	3.0419	2.9141		2.9141
H12	3.2273	2.4394	3.2273	2.3757	2.3757	1.0859	4.2125	3.0419	4.2125	2.9141	2.9141

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.513	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.513
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.720	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.513
C2	C3	C5	90.000	C2	C3	H9	129.513
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.720	C3	C1	C4	90.000
C3	C1	H7	129.513	C3	C2	C6	90.000
C3	C2	H8	129.513	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.720
C4	C1	H7	132.720	C4	C5	C6	60.000
C4	C5	H11	129.513	C4	C6	H12	129.513
C5	C3	H9	132.720	C5	C4	C6	60.000
C5	C4	H10	129.513	C5	C6	H12	129.513
C6	C2	H8	132.720	C6	C4	C5	60.000
C6	C4	H10	129.513	C6	C5	H11	129.513

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: BLYP/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	-0.112
2	C	-0.112
3	C	-0.112
4	C	-0.112
5	C	-0.112
6	C	-0.112
7	H	0.112
8	H	0.112
9	H	0.112
10	H	0.112
11	H	0.112
12	H	0.112

<r²>	103.249
(<r²>)^1/2	10.161

All results from a given calculation for C6H6 (Prismane)

using model chemistry: BLYP/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₆ (Prismane)