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	hartrees
Energy at 0K	-230.540747
Energy at 298.15K	-230.547763
HF Energy	-230.540747
Nuclear repulsion energy	221.697510

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'	3377	3054	0.00	371.98	0.01	0.02
2	A₁'	1419	1284	0.00	22.95	0.03	0.07
3	A₁'	1201	1086	0.00	42.74	0.00	0.00
4	A₁'	1014	917	0.00	23.76	0.69	0.81
5	A₁"	1115	1009	0.00	0.00	0.00	0.00
6	A₁"	705	638	0.00	0.00	0.00	0.00
7	A₂'	1117	1010	0.00	0.00	0.00	0.00
8	A₂"	3364	3042	73.52	0.00	0.00	0.00
9	A₂"	1486	1344	0.93	0.00	0.00	0.00
10	A₂"	1051	950	2.15	0.00	0.00	0.00
11	E'	3358	3037	43.02	54.58	0.75	0.86
11	E'	3358	3037	43.02	54.58	0.75	0.86
12	E'	1391	1258	8.08	4.63	0.75	0.86
12	E'	1391	1258	8.08	4.63	0.75	0.86
13	E'	1040	941	1.52	5.69	0.75	0.86
13	E'	1040	941	1.52	5.69	0.75	0.86
14	E'	915	828	0.09	4.25	0.75	0.86
14	E'	915	828	0.09	4.25	0.75	0.86
15	E'	888	803	63.48	9.25	0.75	0.86
15	E'	888	803	63.48	9.25	0.75	0.86
16	E"	3345	3025	0.00	174.05	0.75	0.86
16	E"	3345	3025	0.00	174.05	0.75	0.86
17	E"	1284	1161	0.00	0.01	0.75	0.86
17	E"	1284	1161	0.00	0.01	0.75	0.86
18	E"	1123	1016	0.00	6.25	0.75	0.86
18	E"	1123	1016	0.00	6.25	0.75	0.86
19	E"	857	775	0.00	1.77	0.75	0.86
19	E"	857	775	0.00	1.77	0.75	0.86
20	E"	765	692	0.00	0.00	0.75	0.86
20	E"	765	692	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		1.5092	1.5092	1.5501	2.1635	2.1635	1.0734	2.3444	2.3444	2.4097	3.1860	3.1860
C2	1.5092		1.5092	2.1635	2.1635	1.5501	2.3444	1.0734	2.3444	3.1860	3.1860	2.4097
C3	1.5092	1.5092		2.1635	1.5501	2.1635	2.3444	2.3444	1.0734	3.1860	2.4097	3.1860
C4	1.5501	2.1635	2.1635		1.5092	1.5092	2.4097	3.1860	3.1860	1.0734	2.3444	2.3444
C5	2.1635	2.1635	1.5501	1.5092		1.5092	3.1860	3.1860	2.4097	2.3444	1.0734	2.3444
C6	2.1635	1.5501	2.1635	1.5092	1.5092		3.1860	2.4097	3.1860	2.3444	2.3444	1.0734
H7	1.0734	2.3444	2.3444	2.4097	3.1860	3.1860		2.8782	2.8782	3.0026	4.1593	4.1593
H8	2.3444	1.0734	2.3444	3.1860	3.1860	2.4097	2.8782		2.8782	4.1593	4.1593	3.0026
H9	2.3444	2.3444	1.0734	3.1860	2.4097	3.1860	2.8782	2.8782		4.1593	3.0026	4.1593
H10	2.4097	3.1860	3.1860	1.0734	2.3444	2.3444	3.0026	4.1593	4.1593		2.8782	2.8782
H11	3.1860	3.1860	2.4097	2.3444	1.0734	2.3444	4.1593	4.1593	3.0026	2.8782		2.8782
H12	3.1860	2.4097	3.1860	2.3444	2.3444	1.0734	4.1593	3.0026	4.1593	2.8782	2.8782

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.620	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.620
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.579	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.620
C2	C3	C5	90.000	C2	C3	H9	129.620
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.579	C3	C1	C4	90.000
C3	C1	H7	129.620	C3	C2	C6	90.000
C3	C2	H8	129.620	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.579
C4	C1	H7	132.579	C4	C5	C6	60.000
C4	C5	H11	129.620	C4	C6	H12	129.620
C5	C3	H9	132.579	C5	C4	C6	60.000
C5	C4	H10	129.620	C5	C6	H12	129.620
C6	C2	H8	132.579	C6	C4	C5	60.000
C6	C4	H10	129.620	C6	C5	H11	129.620

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	-0.198
2	C	-0.198
3	C	-0.198
4	C	-0.198
5	C	-0.198
6	C	-0.198
7	H	0.198
8	H	0.198
9	H	0.198
10	H	0.198
11	H	0.198
12	H	0.198

<r²>	100.809
(<r²>)^1/2	10.040

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)