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	hartrees
Energy at 0K	-230.583749
Energy at 298.15K	-230.590771
HF Energy	-230.583749
Nuclear repulsion energy	222.150038

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'	3366	3051	0.00	396.23	0.01	0.02
2	A₁'	1408	1276	0.00	31.37	0.03	0.06
3	A₁'	1196	1084	0.00	49.94	0.00	0.00
4	A₁'	1014	919	0.00	20.55	0.67	0.80
5	A₁"	1127	1022	0.00	0.00	0.00	0.00
6	A₁"	704	638	0.00	0.00	0.00	0.00
7	A₂'	1125	1020	0.00	0.00	0.00	0.00
8	A₂"	3354	3040	47.60	0.00	0.00	0.00
9	A₂"	1476	1337	2.01	0.00	0.00	0.00
10	A₂"	1052	953	3.13	0.00	0.00	0.00
11	E'	3348	3035	28.80	49.88	0.75	0.86
11	E'	3348	3035	28.80	49.88	0.75	0.86
12	E'	1385	1256	9.48	4.62	0.75	0.86
12	E'	1385	1256	9.48	4.62	0.75	0.86
13	E'	1032	936	1.20	5.04	0.75	0.86
13	E'	1032	936	1.20	5.04	0.75	0.86
14	E'	914	829	0.44	3.50	0.75	0.86
14	E'	914	829	0.44	3.50	0.75	0.86
15	E'	887	804	61.99	6.77	0.75	0.86
15	E'	887	804	61.99	6.77	0.75	0.86
16	E"	3336	3024	0.00	156.11	0.75	0.86
16	E"	3336	3024	0.00	156.11	0.75	0.86
17	E"	1286	1166	0.00	0.12	0.75	0.86
17	E"	1286	1166	0.00	0.12	0.75	0.86
18	E"	1121	1016	0.00	5.42	0.75	0.86
18	E"	1121	1016	0.00	5.42	0.75	0.86
19	E"	851	772	0.00	0.59	0.75	0.86
19	E"	851	772	0.00	0.59	0.75	0.86
20	E"	769	697	0.00	0.05	0.75	0.86
20	E"	769	697	0.00	0.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.869	0.774
C2	-0.753	-0.435	0.774
C3	0.753	-0.435	0.774
C4	0.000	0.869	-0.774
C5	0.753	-0.435	-0.774
C6	-0.753	-0.435	-0.774
H7	0.000	1.659	1.497
H8	-1.436	-0.829	1.497
H9	1.436	-0.829	1.497
H10	0.000	1.659	-1.497
H11	1.436	-0.829	-1.497
H12	-1.436	-0.829	-1.497

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5058	1.5058	1.5478	2.1594	2.1594	1.0708	2.3394	2.3394	2.4046	3.1793	3.1793
C2	1.5058		1.5058	2.1594	2.1594	1.5478	2.3394	1.0708	2.3394	3.1793	3.1793	2.4046
C3	1.5058	1.5058		2.1594	1.5478	2.1594	2.3394	2.3394	1.0708	3.1793	2.4046	3.1793
C4	1.5478	2.1594	2.1594		1.5058	1.5058	2.4046	3.1793	3.1793	1.0708	2.3394	2.3394
C5	2.1594	2.1594	1.5478	1.5058		1.5058	3.1793	3.1793	2.4046	2.3394	1.0708	2.3394
C6	2.1594	1.5478	2.1594	1.5058	1.5058		3.1793	2.4046	3.1793	2.3394	2.3394	1.0708
H7	1.0708	2.3394	2.3394	2.4046	3.1793	3.1793		2.8730	2.8730	2.9949	4.1501	4.1501
H8	2.3394	1.0708	2.3394	3.1793	3.1793	2.4046	2.8730		2.8730	4.1501	4.1501	2.9949
H9	2.3394	2.3394	1.0708	3.1793	2.4046	3.1793	2.8730	2.8730		4.1501	2.9949	4.1501
H10	2.4046	3.1793	3.1793	1.0708	2.3394	2.3394	2.9949	4.1501	4.1501		2.8730	2.8730
H11	3.1793	3.1793	2.4046	2.3394	1.0708	2.3394	4.1501	4.1501	2.9949	2.8730		2.8730
H12	3.1793	2.4046	3.1793	2.3394	2.3394	1.0708	4.1501	2.9949	4.1501	2.8730	2.8730

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.673	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.673
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.510	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.673
C2	C3	C5	90.000	C2	C3	H9	129.673
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.510	C3	C1	C4	90.000
C3	C1	H7	129.673	C3	C2	C6	90.000
C3	C2	H8	129.673	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.510
C4	C1	H7	132.510	C4	C5	C6	60.000
C4	C5	H11	129.673	C4	C6	H12	129.673
C5	C3	H9	132.510	C5	C4	C6	60.000
C5	C4	H10	129.673	C5	C6	H12	129.673
C6	C2	H8	132.510	C6	C4	C5	60.000
C6	C4	H10	129.673	C6	C5	H11	129.673

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: HF/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	-0.107
2	C	-0.107
3	C	-0.107
4	C	-0.107
5	C	-0.107
6	C	-0.107
7	H	0.107
8	H	0.107
9	H	0.107
10	H	0.107
11	H	0.107
12	H	0.107

<r²>	100.496
(<r²>)^1/2	10.025

All results from a given calculation for C6H6 (Prismane)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₆ (Prismane)