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	hartrees
Energy at 0K	-230.578750
Energy at 298.15K	-230.585781
HF Energy	-230.578750
Nuclear repulsion energy	222.117117

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'	3362	3061	0.00	401.05	0.01	0.02
2	A₁'	1407	1281	0.00	36.08	0.03	0.06
3	A₁'	1195	1088	0.00	55.30	0.00	0.00
4	A₁'	1013	923	0.00	18.10	0.67	0.80
5	A₁"	1123	1023	0.00	0.00	0.75	0.86
6	A₁"	703	640	0.00	0.00	0.75	0.86
7	A₂'	1122	1021	0.00	0.00	0.75	0.86
8	A₂"	3350	3050	46.98	0.00	0.75	0.86
9	A₂"	1474	1342	2.40	0.00	0.75	0.86
10	A₂"	1051	957	3.21	0.00	0.75	0.86
11	E'	3345	3045	28.33	51.01	0.75	0.86
11	E'	3345	3045	28.33	51.00	0.75	0.86
12	E'	1384	1260	9.51	4.91	0.75	0.86
12	E'	1384	1260	9.51	4.90	0.75	0.86
13	E'	1030	938	1.39	4.10	0.75	0.86
13	E'	1030	938	1.38	4.09	0.75	0.86
14	E'	913	832	0.45	2.53	0.75	0.86
14	E'	913	832	0.44	2.52	0.75	0.86
15	E'	886	806	61.91	5.11	0.75	0.86
15	E'	886	806	61.91	5.11	0.75	0.86
16	E"	3333	3034	0.00	155.17	0.75	0.86
16	E"	3332	3034	0.00	155.21	0.75	0.86
17	E"	1284	1169	0.00	0.26	0.75	0.86
17	E"	1284	1169	0.00	0.26	0.75	0.86
18	E"	1119	1019	0.00	4.94	0.75	0.86
18	E"	1118	1018	0.00	4.96	0.75	0.86
19	E"	850	774	0.00	0.12	0.75	0.86
19	E"	849	773	0.00	0.12	0.75	0.86
20	E"	766	698	0.00	0.06	0.75	0.86
20	E"	766	698	0.00	0.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.870	0.774
C2	-0.753	-0.435	0.774
C3	0.753	-0.435	0.774
C4	0.000	0.870	-0.774
C5	0.753	-0.435	-0.774
C6	-0.753	-0.435	-0.774
H7	0.000	1.659	1.498
H8	-1.437	-0.829	1.498
H9	1.437	-0.829	1.498
H10	0.000	1.659	-1.498
H11	1.437	-0.829	-1.498
H12	-1.437	-0.829	-1.498

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5061	1.5061	1.5479	2.1597	2.1597	1.0709	2.3397	2.3397	2.4047	3.1797	3.1797
C2	1.5061		1.5061	2.1597	2.1597	1.5479	2.3397	1.0709	2.3397	3.1797	3.1797	2.4047
C3	1.5061	1.5061		2.1597	1.5479	2.1597	2.3397	2.3397	1.0709	3.1797	2.4047	3.1797
C4	1.5479	2.1597	2.1597		1.5061	1.5061	2.4047	3.1797	3.1797	1.0709	2.3397	2.3397
C5	2.1597	2.1597	1.5479	1.5061		1.5061	3.1797	3.1797	2.4047	2.3397	1.0709	2.3397
C6	2.1597	1.5479	2.1597	1.5061	1.5061		3.1797	2.4047	3.1797	2.3397	2.3397	1.0709
H7	1.0709	2.3397	2.3397	2.4047	3.1797	3.1797		2.8734	2.8734	2.9951	4.1505	4.1505
H8	2.3397	1.0709	2.3397	3.1797	3.1797	2.4047	2.8734		2.8734	4.1505	4.1505	2.9951
H9	2.3397	2.3397	1.0709	3.1797	2.4047	3.1797	2.8734	2.8734		4.1505	2.9951	4.1505
H10	2.4047	3.1797	3.1797	1.0709	2.3397	2.3397	2.9951	4.1505	4.1505		2.8734	2.8734
H11	3.1797	3.1797	2.4047	2.3397	1.0709	2.3397	4.1505	4.1505	2.9951	2.8734		2.8734
H12	3.1797	2.4047	3.1797	2.3397	2.3397	1.0709	4.1505	2.9951	4.1505	2.8734	2.8734

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.671	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.671
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.512	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.671
C2	C3	C5	90.000	C2	C3	H9	129.671
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.512	C3	C1	C4	90.000
C3	C1	H7	129.671	C3	C2	C6	90.000
C3	C2	H8	129.671	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.512
C4	C1	H7	132.512	C4	C5	C6	60.000
C4	C5	H11	129.671	C4	C6	H12	129.671
C5	C3	H9	132.512	C5	C4	C6	60.000
C5	C4	H10	129.671	C5	C6	H12	129.671
C6	C2	H8	132.512	C6	C4	C5	60.000
C6	C4	H10	129.671	C6	C5	H11	129.671

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: HF/aug-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	-0.607
2	C	-0.624
3	C	-0.624
4	C	-0.607
5	C	-0.624
6	C	-0.624
7	H	0.621
8	H	0.617
9	H	0.617
10	H	0.621
11	H	0.617
12	H	0.617

<r²>	100.525
(<r²>)^1/2	10.026

All results from a given calculation for C6H6 (Prismane)

using model chemistry: HF/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₆ (Prismane)