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	hartrees
Energy at 0K	-232.098294
Energy at 298.15K	-232.104974
HF Energy	-232.098294
Nuclear repulsion energy	221.414550

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3240	3240	0.00
2	A₁'	1330	1330	0.00
3	A₁'	1139	1139	0.00
4	A₁'	959	959	0.00
5	A₁"	1009	1009	0.00
6	A₁"	650	650	0.00
7	A₂'	1011	1011	0.00
8	A₂"	3232	3232	39.89
9	A₂"	1372	1372	0.11
10	A₂"	987	987	3.59
11	E'	3226	3226	22.13
11	E'	3226	3226	22.13
12	E'	1275	1275	12.67
12	E'	1275	1275	12.67
13	E'	956	956	2.36
13	E'	956	956	2.36
14	E'	864	864	0.84
14	E'	864	864	0.84
15	E'	827	827	52.88
15	E'	827	827	52.88
16	E"	3213	3213	0.00
16	E"	3213	3213	0.00
17	E"	1182	1182	0.00
17	E"	1182	1182	0.00
18	E"	1029	1029	0.00
18	E"	1029	1029	0.00
19	E"	794	794	0.00
19	E"	794	794	0.00
20	E"	691	691	0.00
20	E"	691	691	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.873	0.774
C2	-0.756	-0.436	0.774
C3	0.756	-0.436	0.774
C4	0.000	0.873	-0.774
C5	0.756	-0.436	-0.774
C6	-0.756	-0.436	-0.774
H7	0.000	1.665	1.507
H8	-1.442	-0.832	1.507
H9	1.442	-0.832	1.507
H10	0.000	1.665	-1.507
H11	1.442	-0.832	-1.507
H12	-1.442	-0.832	-1.507

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5119	1.5119	1.5482	2.1640	2.1640	1.0791	2.3504	2.3504	2.4148	3.1923	3.1923
C2	1.5119		1.5119	2.1640	2.1640	1.5482	2.3504	1.0791	2.3504	3.1923	3.1923	2.4148
C3	1.5119	1.5119		2.1640	1.5482	2.1640	2.3504	2.3504	1.0791	3.1923	2.4148	3.1923
C4	1.5482	2.1640	2.1640		1.5119	1.5119	2.4148	3.1923	3.1923	1.0791	2.3504	2.3504
C5	2.1640	2.1640	1.5482	1.5119		1.5119	3.1923	3.1923	2.4148	2.3504	1.0791	2.3504
C6	2.1640	1.5482	2.1640	1.5119	1.5119		3.1923	2.4148	3.1923	2.3504	2.3504	1.0791
H7	1.0791	2.3504	2.3504	2.4148	3.1923	3.1923		2.8836	2.8836	3.0143	4.1714	4.1714
H8	2.3504	1.0791	2.3504	3.1923	3.1923	2.4148	2.8836		2.8836	4.1714	4.1714	3.0143
H9	2.3504	2.3504	1.0791	3.1923	2.4148	3.1923	2.8836	2.8836		4.1714	3.0143	4.1714
H10	2.4148	3.1923	3.1923	1.0791	2.3504	2.3504	3.0143	4.1714	4.1714		2.8836	2.8836
H11	3.1923	3.1923	2.4148	2.3504	1.0791	2.3504	4.1714	4.1714	3.0143	2.8836		2.8836
H12	3.1923	2.4148	3.1923	2.3504	2.3504	1.0791	4.1714	3.0143	4.1714	2.8836	2.8836

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.462	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.462
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.787	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.462
C2	C3	C5	90.000	C2	C3	H9	129.462
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.787	C3	C1	C4	90.000
C3	C1	H7	129.462	C3	C2	C6	90.000
C3	C2	H8	129.462	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.787
C4	C1	H7	132.787	C4	C5	C6	60.000
C4	C5	H11	129.462	C4	C6	H12	129.462
C5	C3	H9	132.787	C5	C4	C6	60.000
C5	C4	H10	129.462	C5	C6	H12	129.462
C6	C2	H8	132.787	C6	C4	C5	60.000
C6	C4	H10	129.462	C6	C5	H11	129.462

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: mPW1PW91/Def2TZVPP

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	-0.112
2	C	-0.112
3	C	-0.112
4	C	-0.112
5	C	-0.112
6	C	-0.112
7	H	0.112
8	H	0.112
9	H	0.112
10	H	0.112
11	H	0.112
12	H	0.112

<r²>	100.815
(<r²>)^1/2	10.041

All results from a given calculation for C6H6 (Prismane)

using model chemistry: mPW1PW91/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₆ (Prismane)