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	hartrees
Energy at 0K	-229.035513
Energy at 298.15K	-229.042208
HF Energy	-229.035513
Nuclear repulsion energy	218.420967

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3543	3129	0.00
2	A₁'	1472	1299	0.00
3	A₁'	1240	1095	0.00
4	A₁'	1022	902	0.00
5	A₁"	1108	979	0.00
6	A₁"	697	616	0.00
7	A₂'	1106	977	0.00
8	A₂"	3530	3117	1.87
9	A₂"	1516	1339	0.42
10	A₂"	1042	921	0.29
11	E'	3518	3107	10.19
11	E'	3518	3107	10.19
12	E'	1403	1239	7.93
12	E'	1403	1239	7.93
13	E'	1129	997	0.12
13	E'	1129	997	0.12
14	E'	942	832	0.00
14	E'	942	832	0.00
15	E'	908	801	16.49
15	E'	908	801	16.49
16	E"	3502	3093	0.00
16	E"	3502	3093	0.00
17	E"	1260	1113	0.00
17	E"	1260	1113	0.00
18	E"	1188	1049	0.00
18	E"	1188	1049	0.00
19	E"	902	796	0.00
19	E"	902	796	0.00
20	E"	805	711	0.00
20	E"	805	711	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.885	0.784
C2	-0.767	-0.443	0.784
C3	0.767	-0.443	0.784
C4	0.000	0.885	-0.784
C5	0.767	-0.443	-0.784
C6	-0.767	-0.443	-0.784
H7	0.000	1.696	1.518
H8	-1.469	-0.848	1.518
H9	1.469	-0.848	1.518
H10	0.000	1.696	-1.518
H11	1.469	-0.848	-1.518
H12	-1.469	-0.848	-1.518

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5336	1.5336	1.5675	2.1930	2.1930	1.0939	2.3879	2.3879	2.4406	3.2345	3.2345
C2	1.5336		1.5336	2.1930	2.1930	1.5675	2.3879	1.0939	2.3879	3.2345	3.2345	2.4406
C3	1.5336	1.5336		2.1930	1.5675	2.1930	2.3879	2.3879	1.0939	3.2345	2.4406	3.2345
C4	1.5675	2.1930	2.1930		1.5336	1.5336	2.4406	3.2345	3.2345	1.0939	2.3879	2.3879
C5	2.1930	2.1930	1.5675	1.5336		1.5336	3.2345	3.2345	2.4406	2.3879	1.0939	2.3879
C6	2.1930	1.5675	2.1930	1.5336	1.5336		3.2345	2.4406	3.2345	2.3879	2.3879	1.0939
H7	1.0939	2.3879	2.3879	2.4406	3.2345	3.2345		2.9378	2.9378	3.0365	4.2251	4.2251
H8	2.3879	1.0939	2.3879	3.2345	3.2345	2.4406	2.9378		2.9378	4.2251	4.2251	3.0365
H9	2.3879	2.3879	1.0939	3.2345	2.4406	3.2345	2.9378	2.9378		4.2251	3.0365	4.2251
H10	2.4406	3.2345	3.2345	1.0939	2.3879	2.3879	3.0365	4.2251	4.2251		2.9378	2.9378
H11	3.2345	3.2345	2.4406	2.3879	1.0939	2.3879	4.2251	4.2251	3.0365	2.9378		2.9378
H12	3.2345	2.4406	3.2345	2.3879	2.3879	1.0939	4.2251	3.0365	4.2251	2.9378	2.9378

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.926	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.926
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.177	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.926
C2	C3	C5	90.000	C2	C3	H9	129.926
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.177	C3	C1	C4	90.000
C3	C1	H7	129.926	C3	C2	C6	90.000
C3	C2	H8	129.926	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.177
C4	C1	H7	132.177	C4	C5	C6	60.000
C4	C5	H11	129.926	C4	C6	H12	129.926
C5	C3	H9	132.177	C5	C4	C6	60.000
C5	C4	H10	129.926	C5	C6	H12	129.926
C6	C2	H8	132.177	C6	C4	C5	60.000
C6	C4	H10	129.926	C6	C5	H11	129.926

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: HSEh1PBE/STO-3G

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	-0.088
2	C	-0.088
3	C	-0.088
4	C	-0.088
5	C	-0.088
6	C	-0.088
7	H	0.088
8	H	0.088
9	H	0.088
10	H	0.088
11	H	0.088
12	H	0.088

<r²>	101.612
(<r²>)^1/2	10.080

All results from a given calculation for C6H6 (Prismane)

using model chemistry: HSEh1PBE/STO-3G

States and conformations

All results from a given calculation for C₆H₆ (Prismane)