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	hartrees
Energy at 0K	-232.091463
Energy at 298.15K	-232.098163
HF Energy	-232.091463
Nuclear repulsion energy	221.405038

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3237	3105	0.00
2	A₁'	1330	1276	0.00
3	A₁'	1139	1092	0.00
4	A₁'	960	920	0.00
5	A₁"	1009	968	0.00
6	A₁"	650	623	0.00
7	A₂'	1010	969	0.00
8	A₂"	3229	3097	43.31
9	A₂"	1372	1316	0.03
10	A₂"	987	946	3.54
11	E'	3223	3091	23.86
11	E'	3223	3091	23.87
12	E'	1275	1223	12.33
12	E'	1275	1223	12.33
13	E'	957	918	2.32
13	E'	957	918	2.32
14	E'	863	828	0.78
14	E'	863	828	0.77
15	E'	827	794	52.14
15	E'	827	794	52.13
16	E"	3210	3079	0.00
16	E"	3210	3079	0.00
17	E"	1182	1133	0.00
17	E"	1182	1133	0.00
18	E"	1030	988	0.00
18	E"	1030	988	0.00
19	E"	794	762	0.00
19	E"	794	762	0.00
20	E"	691	663	0.00
20	E"	691	663	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		1.5120	1.5120	1.5483	2.1641	2.1641	1.0790	2.3503	2.3503	2.4148	3.1923	3.1923
C2	1.5120		1.5120	2.1641	2.1641	1.5483	2.3503	1.0790	2.3503	3.1923	3.1923	2.4148
C3	1.5120	1.5120		2.1641	1.5483	2.1641	2.3503	2.3503	1.0790	3.1923	2.4148	3.1923
C4	1.5483	2.1641	2.1641		1.5120	1.5120	2.4148	3.1923	3.1923	1.0790	2.3503	2.3503
C5	2.1641	2.1641	1.5483	1.5120		1.5120	3.1923	3.1923	2.4148	2.3503	1.0790	2.3503
C6	2.1641	1.5483	2.1641	1.5120	1.5120		3.1923	2.4148	3.1923	2.3503	2.3503	1.0790
H7	1.0790	2.3503	2.3503	2.4148	3.1923	3.1923		2.8835	2.8835	3.0143	4.1714	4.1714
H8	2.3503	1.0790	2.3503	3.1923	3.1923	2.4148	2.8835		2.8835	4.1714	4.1714	3.0143
H9	2.3503	2.3503	1.0790	3.1923	2.4148	3.1923	2.8835	2.8835		4.1714	3.0143	4.1714
H10	2.4148	3.1923	3.1923	1.0790	2.3503	2.3503	3.0143	4.1714	4.1714		2.8835	2.8835
H11	3.1923	3.1923	2.4148	2.3503	1.0790	2.3503	4.1714	4.1714	3.0143	2.8835		2.8835
H12	3.1923	2.4148	3.1923	2.3503	2.3503	1.0790	4.1714	3.0143	4.1714	2.8835	2.8835

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.459	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.459
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.791	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.459
C2	C3	C5	90.000	C2	C3	H9	129.459
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.791	C3	C1	C4	90.000
C3	C1	H7	129.459	C3	C2	C6	90.000
C3	C2	H8	129.459	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.791
C4	C1	H7	132.791	C4	C5	C6	60.000
C4	C5	H11	129.459	C4	C6	H12	129.459
C5	C3	H9	132.791	C5	C4	C6	60.000
C5	C4	H10	129.459	C5	C6	H12	129.459
C6	C2	H8	132.791	C6	C4	C5	60.000
C6	C4	H10	129.459	C6	C5	H11	129.459

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: mPW1PW91/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	-0.097
2	C	-0.097
3	C	-0.097
4	C	-0.097
5	C	-0.097
6	C	-0.097
7	H	0.097
8	H	0.097
9	H	0.097
10	H	0.097
11	H	0.097
12	H	0.097

<r²>	100.788
(<r²>)^1/2	10.039

All results from a given calculation for C6H6 (Prismane)

using model chemistry: mPW1PW91/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₆ (Prismane)