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	hartrees
Energy at 0K	-231.925450
Energy at 298.15K	-231.931901
HF Energy	-231.925450
Nuclear repulsion energy	219.044950

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3155	3155	0.31
2	A₁'	1276	1276	0.00
3	A₁'	1088	1088	0.00
4	A₁'	920	920	0.01
5	A₁"	938	938	0.00
6	A₁"	618	618	0.00
7	A₂'	943	943	0.00
8	A₂"	3148	3148	81.69
9	A₂"	1309	1309	0.58
10	A₂"	948	948	2.76
11	E'	3143	3143	47.51
11	E'	3141	3141	47.15
12	E'	1225	1225	11.37
12	E'	1222	1222	11.32
13	E'	907	907	3.84
13	E'	906	906	3.68
14	E'	821	821	0.35
14	E'	818	818	0.09
15	E'	782	782	46.86
15	E'	781	781	47.04
16	E"	3129	3129	0.00
16	E"	3127	3127	0.23
17	E"	1133	1133	0.00
17	E"	1129	1129	0.00
18	E"	983	983	0.00
18	E"	982	982	0.00
19	E"	755	755	0.00
19	E"	754	754	0.00
20	E"	647	647	0.00
20	E"	646	646	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.883	0.782
C2	-0.764	-0.441	0.782
C3	0.764	-0.441	0.782
C4	0.000	0.883	-0.782
C5	0.764	-0.441	-0.782
C6	-0.764	-0.441	-0.782
H7	0.000	1.683	1.524
H8	-1.457	-0.841	1.524
H9	1.457	-0.841	1.524
H10	0.000	1.683	-1.524
H11	1.457	-0.841	-1.524
H12	-1.457	-0.841	-1.524

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5287	1.5287	1.5641	2.1871	2.1871	1.0910	2.3761	2.3761	2.4406	3.2268	3.2268
C2	1.5287		1.5287	2.1871	2.1871	1.5641	2.3761	1.0910	2.3761	3.2268	3.2268	2.4406
C3	1.5287	1.5287		2.1871	1.5641	2.1871	2.3761	2.3761	1.0910	3.2268	2.4406	3.2268
C4	1.5641	2.1871	2.1871		1.5287	1.5287	2.4406	3.2268	3.2268	1.0910	2.3761	2.3761
C5	2.1871	2.1871	1.5641	1.5287		1.5287	3.2268	3.2268	2.4406	2.3761	1.0910	2.3761
C6	2.1871	1.5641	2.1871	1.5287	1.5287		3.2268	2.4406	3.2268	2.3761	2.3761	1.0910
H7	1.0910	2.3761	2.3761	2.4406	3.2268	3.2268		2.9146	2.9146	3.0473	4.2168	4.2168
H8	2.3761	1.0910	2.3761	3.2268	3.2268	2.4406	2.9146		2.9146	4.2168	4.2168	3.0473
H9	2.3761	2.3761	1.0910	3.2268	2.4406	3.2268	2.9146	2.9146		4.2168	3.0473	4.2168
H10	2.4406	3.2268	3.2268	1.0910	2.3761	2.3761	3.0473	4.2168	4.2168		2.9146	2.9146
H11	3.2268	3.2268	2.4406	2.3761	1.0910	2.3761	4.2168	4.2168	3.0473	2.9146		2.9146
H12	3.2268	2.4406	3.2268	2.3761	2.3761	1.0910	4.2168	3.0473	4.2168	2.9146	2.9146

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.431	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.431
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.827	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.431
C2	C3	C5	90.000	C2	C3	H9	129.431
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.827	C3	C1	C4	90.000
C3	C1	H7	129.431	C3	C2	C6	90.000
C3	C2	H8	129.431	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.827
C4	C1	H7	132.827	C4	C5	C6	60.000
C4	C5	H11	129.431	C4	C6	H12	129.431
C5	C3	H9	132.827	C5	C4	C6	60.000
C5	C4	H10	129.431	C5	C6	H12	129.431
C6	C2	H8	132.827	C6	C4	C5	60.000
C6	C4	H10	129.431	C6	C5	H11	129.431

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: B97D3/daug-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	0.880
2	C	0.786
3	C	0.786
4	C	0.880
5	C	0.786
6	C	0.786
7	H	-0.836
8	H	-0.808
9	H	-0.808
10	H	-0.836
11	H	-0.808
12	H	-0.808

<r²>	102.879
(<r²>)^1/2	10.143

All results from a given calculation for C6H6 (Prismane)

using model chemistry: B97D3/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Prismane)