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	hartrees
Energy at 0K	-231.837163
Energy at 298.15K	-231.843807
HF Energy	-231.837163
Nuclear repulsion energy	220.476053

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3236	3236	0.10
2	A₁'	1336	1336	0.00
3	A₁'	1139	1139	0.00
4	A₁'	953	953	0.00
5	A₁"	977	977	0.00
6	A₁"	636	636	0.00
7	A₂'	983	983	0.00
8	A₂"	3227	3227	45.93
9	A₂"	1371	1371	0.31
10	A₂"	979	979	3.69
11	E'	3222	3222	25.38
11	E'	3221	3221	25.44
12	E'	1269	1269	12.60
12	E'	1268	1268	12.69
13	E'	954	954	3.99
13	E'	954	954	3.90
14	E'	860	860	2.27
14	E'	860	860	2.06
15	E'	812	812	50.05
15	E'	811	811	50.15
16	E"	3208	3208	0.09
16	E"	3207	3207	0.00
17	E"	1166	1166	0.00
17	E"	1162	1162	0.00
18	E"	1020	1020	0.00
18	E"	1019	1019	0.00
19	E"	788	788	0.00
19	E"	787	787	0.00
20	E"	670	670	0.00
20	E"	670	670	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.877	0.776
C2	-0.759	-0.438	0.776
C3	0.759	-0.438	0.776
C4	0.000	0.877	-0.776
C5	0.759	-0.438	-0.776
C6	-0.759	-0.438	-0.776
H7	0.000	1.674	1.515
H8	-1.450	-0.837	1.515
H9	1.450	-0.837	1.515
H10	0.000	1.674	-1.515
H11	1.450	-0.837	-1.515
H12	-1.450	-0.837	-1.515

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5185	1.5185	1.5522	2.1715	2.1715	1.0872	2.3634	2.3634	2.4260	3.2077	3.2077
C2	1.5185		1.5185	2.1715	2.1715	1.5522	2.3634	1.0872	2.3634	3.2077	3.2077	2.4260
C3	1.5185	1.5185		2.1715	1.5522	2.1715	2.3634	2.3634	1.0872	3.2077	2.4260	3.2077
C4	1.5522	2.1715	2.1715		1.5185	1.5185	2.4260	3.2077	3.2077	1.0872	2.3634	2.3634
C5	2.1715	2.1715	1.5522	1.5185		1.5185	3.2077	3.2077	2.4260	2.3634	1.0872	2.3634
C6	2.1715	1.5522	2.1715	1.5185	1.5185		3.2077	2.4260	3.2077	2.3634	2.3634	1.0872
H7	1.0872	2.3634	2.3634	2.4260	3.2077	3.2077		2.9000	2.9000	3.0300	4.1942	4.1942
H8	2.3634	1.0872	2.3634	3.2077	3.2077	2.4260	2.9000		2.9000	4.1942	4.1942	3.0300
H9	2.3634	2.3634	1.0872	3.2077	2.4260	3.2077	2.9000	2.9000		4.1942	3.0300	4.1942
H10	2.4260	3.2077	3.2077	1.0872	2.3634	2.3634	3.0300	4.1942	4.1942		2.9000	2.9000
H11	3.2077	3.2077	2.4260	2.3634	1.0872	2.3634	4.1942	4.1942	3.0300	2.9000		2.9000
H12	3.2077	2.4260	3.2077	2.3634	2.3634	1.0872	4.1942	3.0300	4.1942	2.9000	2.9000

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.442	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.442
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.813	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.442
C2	C3	C5	90.000	C2	C3	H9	129.442
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.813	C3	C1	C4	90.000
C3	C1	H7	129.442	C3	C2	C6	90.000
C3	C2	H8	129.442	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.813
C4	C1	H7	132.813	C4	C5	C6	60.000
C4	C5	H11	129.442	C4	C6	H12	129.442
C5	C3	H9	132.813	C5	C4	C6	60.000
C5	C4	H10	129.442	C5	C6	H12	129.442
C6	C2	H8	132.813	C6	C4	C5	60.000
C6	C4	H10	129.442	C6	C5	H11	129.442

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: HSEh1PBE/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	0.777
2	C	0.694
3	C	0.694
4	C	0.777
5	C	0.694
6	C	0.694
7	H	-0.737
8	H	-0.714
9	H	-0.714
10	H	-0.737
11	H	-0.714
12	H	-0.714

<r²>	101.680
(<r²>)^1/2	10.084

All results from a given calculation for C6H6 (Prismane)

using model chemistry: HSEh1PBE/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Prismane)