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	hartrees
Energy at 0K	-230.506661
Energy at 298.15K	-230.513397
HF Energy	-230.506661
Nuclear repulsion energy	217.898660

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3307	3176	0.00
2	A₁'	1275	1225	0.00
3	A₁'	1128	1083	0.00
4	A₁'	968	929	0.00
5	A₁"	1065	1023	0.00
6	A₁"	644	618	0.00
7	A₂'	1062	1020	0.00
8	A₂"	3290	3160	30.11
9	A₂"	1314	1262	1.00
10	A₂"	975	937	5.27
11	E'	3280	3150	11.28
11	E'	3280	3150	11.28
12	E'	1261	1212	21.32
12	E'	1261	1212	21.32
13	E'	966	928	2.82
13	E'	966	928	2.82
14	E'	860	826	2.24
14	E'	860	826	2.24
15	E'	840	807	62.45
15	E'	840	807	62.45
16	E"	3268	3139	0.00
16	E"	3268	3139	0.00
17	E"	1183	1136	0.00
17	E"	1183	1136	0.00
18	E"	1046	1004	0.00
18	E"	1046	1004	0.00
19	E"	791	760	0.00
19	E"	791	760	0.00
20	E"	741	711	0.00
20	E"	741	711	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.892	0.786
C2	-0.772	-0.446	0.786
C3	0.772	-0.446	0.786
C4	0.000	0.892	-0.786
C5	0.772	-0.446	-0.786
C6	-0.772	-0.446	-0.786
H7	0.000	1.695	1.505
H8	-1.468	-0.847	1.505
H9	1.468	-0.847	1.505
H10	0.000	1.695	-1.505
H11	1.468	-0.847	-1.505
H12	-1.468	-0.847	-1.505

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5442	1.5442	1.5722	2.2037	2.2037	1.0777	2.3861	2.3861	2.4276	3.2288	3.2288
C2	1.5442		1.5442	2.2037	2.2037	1.5722	2.3861	1.0777	2.3861	3.2288	3.2288	2.4276
C3	1.5442	1.5442		2.2037	1.5722	2.2037	2.3861	2.3861	1.0777	3.2288	2.4276	3.2288
C4	1.5722	2.2037	2.2037		1.5442	1.5442	2.4276	3.2288	3.2288	1.0777	2.3861	2.3861
C5	2.2037	2.2037	1.5722	1.5442		1.5442	3.2288	3.2288	2.4276	2.3861	1.0777	2.3861
C6	2.2037	1.5722	2.2037	1.5442	1.5442		3.2288	2.4276	3.2288	2.3861	2.3861	1.0777
H7	1.0777	2.3861	2.3861	2.4276	3.2288	3.2288		2.9351	2.9351	3.0096	4.2038	4.2038
H8	2.3861	1.0777	2.3861	3.2288	3.2288	2.4276	2.9351		2.9351	4.2038	4.2038	3.0096
H9	2.3861	2.3861	1.0777	3.2288	2.4276	3.2288	2.9351	2.9351		4.2038	3.0096	4.2038
H10	2.4276	3.2288	3.2288	1.0777	2.3861	2.3861	3.0096	4.2038	4.2038		2.9351	2.9351
H11	3.2288	3.2288	2.4276	2.3861	1.0777	2.3861	4.2038	4.2038	3.0096	2.9351		2.9351
H12	3.2288	2.4276	3.2288	2.3861	2.3861	1.0777	4.2038	3.0096	4.2038	2.9351	2.9351

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	130.189	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	130.189
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	131.829	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	130.189
C2	C3	C5	90.000	C2	C3	H9	130.189
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	131.829	C3	C1	C4	90.000
C3	C1	H7	130.189	C3	C2	C6	90.000
C3	C2	H8	130.189	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	131.829
C4	C1	H7	131.829	C4	C5	C6	60.000
C4	C5	H11	130.189	C4	C6	H12	130.189
C5	C3	H9	131.829	C5	C4	C6	60.000
C5	C4	H10	130.189	C5	C6	H12	130.189
C6	C2	H8	131.829	C6	C4	C5	60.000
C6	C4	H10	130.189	C6	C5	H11	130.189

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: PBE1PBE/3-21G

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	-0.192
2	C	-0.192
3	C	-0.192
4	C	-0.192
5	C	-0.192
6	C	-0.192
7	H	0.192
8	H	0.192
9	H	0.192
10	H	0.192
11	H	0.192
12	H	0.192

<r²>	103.135
(<r²>)^1/2	10.156

All results from a given calculation for C6H6 (Prismane)

using model chemistry: PBE1PBE/3-21G

States and conformations

All results from a given calculation for C₆H₆ (Prismane)