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	hartrees
Energy at 0K	-230.514987
Energy at 298.15K	-230.522047
HF Energy	-230.514987
Nuclear repulsion energy	221.958475

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'	3387	3057	0.00	334.16	0.01	0.02
2	A₁'	1430	1290	0.00	19.12	0.02	0.04
3	A₁'	1206	1088	0.00	39.10	0.00	0.01
4	A₁'	1022	923	0.00	27.08	0.67	0.80
5	A₁"	1136	1025	0.00	0.00	0.00	0.00
6	A₁"	710	640	0.00	0.00	0.00	0.00
7	A₂'	1132	1022	0.00	0.00	0.00	0.00
8	A₂"	3375	3046	53.85	0.00	0.00	0.00
9	A₂"	1500	1354	0.44	0.00	0.00	0.00
10	A₂"	1061	957	1.14	0.00	0.00	0.00
11	E'	3369	3041	30.83	46.57	0.75	0.86
11	E'	3369	3041	30.83	46.57	0.75	0.86
12	E'	1401	1265	7.33	4.08	0.75	0.86
12	E'	1401	1265	7.33	4.08	0.75	0.86
13	E'	1057	954	1.10	4.10	0.75	0.86
13	E'	1057	954	1.10	4.10	0.75	0.86
14	E'	927	836	0.61	7.53	0.75	0.86
14	E'	927	836	0.61	7.53	0.75	0.86
15	E'	899	811	55.89	11.16	0.75	0.86
15	E'	899	811	55.89	11.16	0.75	0.86
16	E"	3357	3030	0.00	156.31	0.75	0.86
16	E"	3357	3030	0.00	156.31	0.75	0.86
17	E"	1296	1170	0.00	0.03	0.75	0.86
17	E"	1296	1170	0.00	0.03	0.75	0.86
18	E"	1137	1026	0.00	7.85	0.75	0.86
18	E"	1137	1026	0.00	7.85	0.75	0.86
19	E"	868	784	0.00	3.58	0.75	0.86
19	E"	868	784	0.00	3.58	0.75	0.86
20	E"	782	706	0.00	0.08	0.75	0.86
20	E"	782	706	0.00	0.08	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	1.661	1.500
H8	-1.439	-0.831	1.500
H9	1.439	-0.831	1.500
H10	0.000	1.661	-1.500
H11	1.439	-0.831	-1.500
H12	-1.439	-0.831	-1.500

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5067	1.5067	1.5486	2.1606	2.1606	1.0736	2.3426	2.3426	2.4078	3.1832	3.1832
C2	1.5067		1.5067	2.1606	2.1606	1.5486	2.3426	1.0736	2.3426	3.1832	3.1832	2.4078
C3	1.5067	1.5067		2.1606	1.5486	2.1606	2.3426	2.3426	1.0736	3.1832	2.4078	3.1832
C4	1.5486	2.1606	2.1606		1.5067	1.5067	2.4078	3.1832	3.1832	1.0736	2.3426	2.3426
C5	2.1606	2.1606	1.5486	1.5067		1.5067	3.1832	3.1832	2.4078	2.3426	1.0736	2.3426
C6	2.1606	1.5486	2.1606	1.5067	1.5067		3.1832	2.4078	3.1832	2.3426	2.3426	1.0736
H7	1.0736	2.3426	2.3426	2.4078	3.1832	3.1832		2.8773	2.8773	2.9996	4.1565	4.1565
H8	2.3426	1.0736	2.3426	3.1832	3.1832	2.4078	2.8773		2.8773	4.1565	4.1565	2.9996
H9	2.3426	2.3426	1.0736	3.1832	2.4078	3.1832	2.8773	2.8773		4.1565	2.9996	4.1565
H10	2.4078	3.1832	3.1832	1.0736	2.3426	2.3426	2.9996	4.1565	4.1565		2.8773	2.8773
H11	3.1832	3.1832	2.4078	2.3426	1.0736	2.3426	4.1565	4.1565	2.9996	2.8773		2.8773
H12	3.1832	2.4078	3.1832	2.3426	2.3426	1.0736	4.1565	2.9996	4.1565	2.8773	2.8773

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	129.668	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.668
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.516	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.668
C2	C3	C5	90.000	C2	C3	H9	129.668
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.516	C3	C1	C4	90.000
C3	C1	H7	129.668	C3	C2	C6	90.000
C3	C2	H8	129.668	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.516
C4	C1	H7	132.516	C4	C5	C6	60.000
C4	C5	H11	129.668	C4	C6	H12	129.668
C5	C3	H9	132.516	C5	C4	C6	60.000
C5	C4	H10	129.668	C5	C6	H12	129.668
C6	C2	H8	132.516	C6	C4	C5	60.000
C6	C4	H10	129.668	C6	C5	H11	129.668

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: HF/6-31G**

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	-0.140
2	C	-0.140
3	C	-0.140
4	C	-0.140
5	C	-0.140
6	C	-0.140
7	H	0.140
8	H	0.140
9	H	0.140
10	H	0.140
11	H	0.140
12	H	0.140

<r²>	100.412
(<r²>)^1/2	10.021

All results from a given calculation for C6H6 (Prismane)

using model chemistry: HF/6-31G**

States and conformations

All results from a given calculation for C₆H₆ (Prismane)