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	hartrees
Energy at 0K	-231.974435
Energy at 298.15K	-231.980935
HF Energy	-231.974435
Nuclear repulsion energy	220.156223

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3155	3106	0.21
2	A₁'	1273	1253	0.00
3	A₁'	1090	1074	0.00
4	A₁'	925	911	0.01
5	A₁"	964	949	0.00
6	A₁"	630	620	0.00
7	A₂'	966	951	0.00
8	A₂"	3148	3100	71.31
9	A₂"	1311	1291	0.37
10	A₂"	955	940	2.82
11	E'	3142	3094	41.48
11	E'	3141	3093	41.11
12	E'	1228	1210	12.40
12	E'	1227	1208	12.47
13	E'	911	897	3.18
13	E'	911	897	3.12
14	E'	825	813	0.02
14	E'	823	810	0.31
15	E'	794	782	47.46
15	E'	794	782	47.06
16	E"	3129	3081	0.00
16	E"	3127	3079	0.18
17	E"	1143	1126	0.00
17	E"	1143	1126	0.00
18	E"	990	975	0.00
18	E"	990	974	0.00
19	E"	762	750	0.00
19	E"	760	748	0.00
20	E"	660	650	0.00
20	E"	660	649	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.878	0.779
C2	-0.760	-0.439	0.779
C3	0.760	-0.439	0.779
C4	0.000	0.878	-0.779
C5	0.760	-0.439	-0.779
C6	-0.760	-0.439	-0.779
H7	0.000	1.673	1.516
H8	-1.449	-0.836	1.516
H9	1.449	-0.836	1.516
H10	0.000	1.673	-1.516
H11	1.449	-0.836	-1.516
H12	-1.449	-0.836	-1.516

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5206	1.5206	1.5581	2.1771	2.1771	1.0836	2.3621	2.3621	2.4284	3.2097	3.2097
C2	1.5206		1.5206	2.1771	2.1771	1.5581	2.3621	1.0836	2.3621	3.2097	3.2097	2.4284
C3	1.5206	1.5206		2.1771	1.5581	2.1771	2.3621	2.3621	1.0836	3.2097	2.4284	3.2097
C4	1.5581	2.1771	2.1771		1.5206	1.5206	2.4284	3.2097	3.2097	1.0836	2.3621	2.3621
C5	2.1771	2.1771	1.5581	1.5206		1.5206	3.2097	3.2097	2.4284	2.3621	1.0836	2.3621
C6	2.1771	1.5581	2.1771	1.5206	1.5206		3.2097	2.4284	3.2097	2.3621	2.3621	1.0836
H7	1.0836	2.3621	2.3621	2.4284	3.2097	3.2097		2.8972	2.8972	3.0312	4.1931	4.1931
H8	2.3621	1.0836	2.3621	3.2097	3.2097	2.4284	2.8972		2.8972	4.1931	4.1931	3.0312
H9	2.3621	2.3621	1.0836	3.2097	2.4284	3.2097	2.8972	2.8972		4.1931	3.0312	4.1931
H10	2.4284	3.2097	3.2097	1.0836	2.3621	2.3621	3.0312	4.1931	4.1931		2.8972	2.8972
H11	3.2097	3.2097	2.4284	2.3621	1.0836	2.3621	4.1931	4.1931	3.0312	2.8972		2.8972
H12	3.2097	2.4284	3.2097	2.3621	2.3621	1.0836	4.1931	3.0312	4.1931	2.8972	2.8972

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.436	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.436
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.820	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.436
C2	C3	C5	90.000	C2	C3	H9	129.436
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.820	C3	C1	C4	90.000
C3	C1	H7	129.436	C3	C2	C6	90.000
C3	C2	H8	129.436	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.820
C4	C1	H7	132.820	C4	C5	C6	60.000
C4	C5	H11	129.436	C4	C6	H12	129.436
C5	C3	H9	132.820	C5	C4	C6	60.000
C5	C4	H10	129.436	C5	C6	H12	129.436
C6	C2	H8	132.820	C6	C4	C5	60.000
C6	C4	H10	129.436	C6	C5	H11	129.436

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: B97D3/aug-cc-pVTZ

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	-0.362
2	C	-0.402
3	C	-0.402
4	C	-0.362
5	C	-0.402
6	C	-0.402
7	H	0.364
8	H	0.401
9	H	0.401
10	H	0.364
11	H	0.401
12	H	0.401

<r²>	101.971
(<r²>)^1/2	10.098

All results from a given calculation for C6H6 (Prismane)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₆ (Prismane)