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	hartrees
Energy at 0K	-232.013764
Energy at 298.15K	-232.020415
HF Energy	-232.013764
Nuclear repulsion energy	220.075924

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3241	3103	0.00
2	A₁'	1329	1272	0.00
3	A₁'	1140	1091	0.00
4	A₁'	956	916	0.00
5	A₁"	978	936	0.00
6	A₁"	633	606	0.00
7	A₂'	992	950	0.00
8	A₂"	3232	3094	41.57
9	A₂"	1372	1314	0.45
10	A₂"	976	934	3.85
11	E'	3226	3088	23.88
11	E'	3226	3088	23.73
12	E'	1278	1224	12.42
12	E'	1278	1224	12.36
13	E'	951	911	2.61
13	E'	951	911	2.59
14	E'	864	827	1.56
14	E'	864	827	1.57
15	E'	815	780	54.62
15	E'	815	780	54.82
16	E"	3213	3076	0.00
16	E"	3213	3076	0.00
17	E"	1179	1129	0.00
17	E"	1179	1129	0.00
18	E"	1021	977	0.00
18	E"	1021	977	0.00
19	E"	780	747	0.00
19	E"	780	747	0.00
20	E"	681	652	0.00
20	E"	681	652	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.879	0.778
C2	-0.761	-0.439	0.778
C3	0.761	-0.439	0.778
C4	0.000	0.879	-0.778
C5	0.761	-0.439	-0.778
C6	-0.761	-0.439	-0.778
H7	0.000	1.677	1.516
H8	-1.452	-0.838	1.516
H9	1.452	-0.838	1.516
H10	0.000	1.677	-1.516
H11	1.452	-0.838	-1.516
H12	-1.452	-0.838	-1.516

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5220	1.5220	1.5553	2.1761	2.1761	1.0871	2.3669	2.3669	2.4283	3.2120	3.2120
C2	1.5220		1.5220	2.1761	2.1761	1.5553	2.3669	1.0871	2.3669	3.2120	3.2120	2.4283
C3	1.5220	1.5220		2.1761	1.5553	2.1761	2.3669	2.3669	1.0871	3.2120	2.4283	3.2120
C4	1.5553	2.1761	2.1761		1.5220	1.5220	2.4283	3.2120	3.2120	1.0871	2.3669	2.3669
C5	2.1761	2.1761	1.5553	1.5220		1.5220	3.2120	3.2120	2.4283	2.3669	1.0871	2.3669
C6	2.1761	1.5553	2.1761	1.5220	1.5220		3.2120	2.4283	3.2120	2.3669	2.3669	1.0871
H7	1.0871	2.3669	2.3669	2.4283	3.2120	3.2120		2.9046	2.9046	3.0313	4.1982	4.1982
H8	2.3669	1.0871	2.3669	3.2120	3.2120	2.4283	2.9046		2.9046	4.1982	4.1982	3.0313
H9	2.3669	2.3669	1.0871	3.2120	2.4283	3.2120	2.9046	2.9046		4.1982	3.0313	4.1982
H10	2.4283	3.2120	3.2120	1.0871	2.3669	2.3669	3.0313	4.1982	4.1982		2.9046	2.9046
H11	3.2120	3.2120	2.4283	2.3669	1.0871	2.3669	4.1982	4.1982	3.0313	2.9046		2.9046
H12	3.2120	2.4283	3.2120	2.3669	2.3669	1.0871	4.1982	3.0313	4.1982	2.9046	2.9046

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.487	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.487
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.754	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.487
C2	C3	C5	90.000	C2	C3	H9	129.487
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.754	C3	C1	C4	90.000
C3	C1	H7	129.487	C3	C2	C6	90.000
C3	C2	H8	129.487	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.754
C4	C1	H7	132.754	C4	C5	C6	60.000
C4	C5	H11	129.487	C4	C6	H12	129.487
C5	C3	H9	132.754	C5	C4	C6	60.000
C5	C4	H10	129.487	C5	C6	H12	129.487
C6	C2	H8	132.754	C6	C4	C5	60.000
C6	C4	H10	129.487	C6	C5	H11	129.487

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: wB97X-D/aug-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	0.583
2	C	0.583
3	C	0.583
4	C	0.583
5	C	0.583
6	C	0.583
7	H	-0.583
8	H	-0.583
9	H	-0.583
10	H	-0.583
11	H	-0.583
12	H	-0.583

<r²>	101.869
(<r²>)^1/2	10.093

All results from a given calculation for C6H6 (Prismane)

using model chemistry: wB97X-D/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Prismane)