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	hartrees
Energy at 0K	-36.098668
Energy at 298.15K	-36.105725
HF Energy	-36.098668
Nuclear repulsion energy	110.210109

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁'	3438	3099	0.00	327.91	0.01	0.02
2	A₁'	1407	1268	0.00	38.11	0.10	0.19
3	A₁'	1196	1078	0.00	71.68	0.00	0.00
4	A₁'	1021	920	0.00	30.07	0.60	0.75
5	A₁"	1157	1043	0.00	0.00	0.00	0.00
6	A₁"	706	636	0.00	0.00	0.00	0.00
7	A₂'	1151	1037	0.00	0.00	0.00	0.00
8	A₂"	3418	3081	70.18	0.00	0.00	0.00
9	A₂"	1452	1309	4.13	0.00	0.00	0.00
10	A₂"	1051	948	5.98	0.00	0.00	0.00
11	E'	3413	3077	36.43	47.25	0.75	0.86
11	E'	3413	3077	36.43	47.25	0.75	0.86
12	E'	1390	1253	8.94	2.90	0.75	0.86
12	E'	1390	1253	8.94	2.90	0.75	0.86
13	E'	1060	955	0.75	11.41	0.75	0.86
13	E'	1060	955	0.75	11.41	0.75	0.86
14	E'	916	826	2.92	5.53	0.75	0.86
14	E'	916	826	2.92	5.53	0.75	0.86
15	E'	892	804	91.88	13.40	0.75	0.86
15	E'	892	804	91.88	13.40	0.75	0.86
16	E"	3399	3063	0.00	116.39	0.75	0.86
16	E"	3399	3063	0.00	116.39	0.75	0.86
17	E"	1293	1166	0.00	0.07	0.75	0.86
17	E"	1293	1166	0.00	0.07	0.75	0.86
18	E"	1142	1029	0.00	7.01	0.75	0.86
18	E"	1142	1029	0.00	7.01	0.75	0.86
19	E"	869	783	0.00	5.80	0.75	0.86
19	E"	869	783	0.00	5.80	0.75	0.86
20	E"	799	720	0.00	0.30	0.75	0.86
20	E"	799	720	0.00	0.30	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.890	0.785
C2	-0.771	-0.445	0.785
C3	0.771	-0.445	0.785
C4	0.000	0.890	-0.785
C5	0.771	-0.445	-0.785
C6	-0.771	-0.445	-0.785
H7	0.000	1.686	1.505
H8	-1.460	-0.843	1.505
H9	1.460	-0.843	1.505
H10	0.000	1.686	-1.505
H11	1.460	-0.843	-1.505
H12	-1.460	-0.843	-1.505

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5418	1.5418	1.5704	2.2007	2.2007	1.0735	2.3782	2.3782	2.4249	3.2224	3.2224
C2	1.5418		1.5418	2.2007	2.2007	1.5704	2.3782	1.0735	2.3782	3.2224	3.2224	2.4249
C3	1.5418	1.5418		2.2007	1.5704	2.2007	2.3782	2.3782	1.0735	3.2224	2.4249	3.2224
C4	1.5704	2.2007	2.2007		1.5418	1.5418	2.4249	3.2224	3.2224	1.0735	2.3782	2.3782
C5	2.2007	2.2007	1.5704	1.5418		1.5418	3.2224	3.2224	2.4249	2.3782	1.0735	2.3782
C6	2.2007	1.5704	2.2007	1.5418	1.5418		3.2224	2.4249	3.2224	2.3782	2.3782	1.0735
H7	1.0735	2.3782	2.3782	2.4249	3.2224	3.2224		2.9209	2.9209	3.0105	4.1946	4.1946
H8	2.3782	1.0735	2.3782	3.2224	3.2224	2.4249	2.9209		2.9209	4.1946	4.1946	3.0105
H9	2.3782	2.3782	1.0735	3.2224	2.4249	3.2224	2.9209	2.9209		4.1946	3.0105	4.1946
H10	2.4249	3.2224	3.2224	1.0735	2.3782	2.3782	3.0105	4.1946	4.1946		2.9209	2.9209
H11	3.2224	3.2224	2.4249	2.3782	1.0735	2.3782	4.1946	4.1946	3.0105	2.9209		2.9209
H12	3.2224	2.4249	3.2224	2.3782	2.3782	1.0735	4.1946	3.0105	4.1946	2.9209	2.9209

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.967	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.967
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.123	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.967
C2	C3	C5	90.000	C2	C3	H9	129.967
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.123	C3	C1	C4	90.000
C3	C1	H7	129.967	C3	C2	C6	90.000
C3	C2	H8	129.967	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.123
C4	C1	H7	132.123	C4	C5	C6	60.000
C4	C5	H11	129.967	C4	C6	H12	129.967
C5	C3	H9	132.123	C5	C4	C6	60.000
C5	C4	H10	129.967	C5	C6	H12	129.967
C6	C2	H8	132.123	C6	C4	C5	60.000
C6	C4	H10	129.967	C6	C5	H11	129.967

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: HF/CEP-31G

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	-0.257
2	C	-0.257
3	C	-0.257
4	C	-0.257
5	C	-0.257
6	C	-0.257
7	H	0.257
8	H	0.257
9	H	0.257
10	H	0.257
11	H	0.257
12	H	0.257

<r²>	86.505
(<r²>)^1/2	9.301

All results from a given calculation for C6H6 (Prismane)

using model chemistry: HF/CEP-31G

States and conformations

All results from a given calculation for C₆H₆ (Prismane)