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	hartrees
Energy at 0K	-230.385797
Energy at 298.15K	-230.392873
HF Energy	-230.385797
Nuclear repulsion energy	220.074854

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	3104	0.00	307.42	0.01	0.02
2	A₁'	1383	1249	0.00	18.32	0.03	0.06
3	A₁'	1196	1079	0.00	49.94	0.00	0.00
4	A₁'	1018	919	0.00	27.65	0.62	0.76
5	A₁"	1185	1070	0.00	0.00	0.00	0.00
6	A₁"	714	645	0.00	0.00	0.00	0.00
7	A₂'	1175	1061	0.00	0.00	0.00	0.00
8	A₂"	3421	3089	45.50	0.00	0.00	0.00
9	A₂"	1451	1310	0.20	0.00	0.00	0.00
10	A₂"	1041	940	4.02	0.00	0.00	0.00
11	E'	3414	3082	20.08	45.12	0.75	0.86
11	E'	3414	3082	20.08	45.12	0.75	0.86
12	E'	1380	1246	13.27	4.16	0.75	0.86
12	E'	1380	1246	13.27	4.16	0.75	0.86
13	E'	1065	962	0.02	2.95	0.75	0.86
13	E'	1065	962	0.02	2.95	0.75	0.86
14	E'	911	823	22.78	18.85	0.75	0.86
14	E'	911	823	22.78	18.85	0.75	0.86
15	E'	897	810	55.37	4.69	0.75	0.86
15	E'	897	810	55.37	4.69	0.75	0.86
16	E"	3402	3072	0.00	144.74	0.75	0.86
16	E"	3402	3072	0.00	144.74	0.75	0.86
17	E"	1304	1177	0.00	0.03	0.75	0.86
17	E"	1304	1177	0.00	0.03	0.75	0.86
18	E"	1147	1036	0.00	9.16	0.75	0.86
18	E"	1147	1036	0.00	9.16	0.75	0.86
19	E"	873	788	0.00	3.41	0.75	0.86
19	E"	873	788	0.00	3.41	0.75	0.86
20	E"	802	725	0.00	0.75	0.75	0.86
20	E"	802	725	0.00	0.75	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.881	0.780
C2	-0.763	-0.441	0.780
C3	0.763	-0.441	0.780
C4	0.000	0.881	-0.780
C5	0.763	-0.441	-0.780
C6	-0.763	-0.441	-0.780
H7	0.000	1.678	1.492
H8	-1.453	-0.839	1.492
H9	1.453	-0.839	1.492
H10	0.000	1.678	-1.492
H11	1.453	-0.839	-1.492
H12	-1.453	-0.839	-1.492

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5263	1.5263	1.5597	2.1823	2.1823	1.0687	2.3616	2.3616	2.4078	3.1989	3.1989
C2	1.5263		1.5263	2.1823	2.1823	1.5597	2.3616	1.0687	2.3616	3.1989	3.1989	2.4078
C3	1.5263	1.5263		2.1823	1.5597	2.1823	2.3616	2.3616	1.0687	3.1989	2.4078	3.1989
C4	1.5597	2.1823	2.1823		1.5263	1.5263	2.4078	3.1989	3.1989	1.0687	2.3616	2.3616
C5	2.1823	2.1823	1.5597	1.5263		1.5263	3.1989	3.1989	2.4078	2.3616	1.0687	2.3616
C6	2.1823	1.5597	2.1823	1.5263	1.5263		3.1989	2.4078	3.1989	2.3616	2.3616	1.0687
H7	1.0687	2.3616	2.3616	2.4078	3.1989	3.1989		2.9059	2.9059	2.9847	4.1656	4.1656
H8	2.3616	1.0687	2.3616	3.1989	3.1989	2.4078	2.9059		2.9059	4.1656	4.1656	2.9847
H9	2.3616	2.3616	1.0687	3.1989	2.4078	3.1989	2.9059	2.9059		4.1656	2.9847	4.1656
H10	2.4078	3.1989	3.1989	1.0687	2.3616	2.3616	2.9847	4.1656	4.1656		2.9059	2.9059
H11	3.1989	3.1989	2.4078	2.3616	1.0687	2.3616	4.1656	4.1656	2.9847	2.9059		2.9059
H12	3.1989	2.4078	3.1989	2.3616	2.3616	1.0687	4.1656	2.9847	4.1656	2.9059	2.9059

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	C6	90.000
C1	C2	H8	130.199	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	130.199
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	131.815	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	130.199
C2	C3	C5	90.000	C2	C3	H9	130.199
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	131.815	C3	C1	C4	90.000
C3	C1	H7	130.199	C3	C2	C6	90.000
C3	C2	H8	130.199	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	131.815
C4	C1	H7	131.815	C4	C5	C6	60.000
C4	C5	H11	130.199	C4	C6	H12	130.199
C5	C3	H9	131.815	C5	C4	C6	60.000
C5	C4	H10	130.199	C5	C6	H12	130.199
C6	C2	H8	131.815	C6	C4	C5	60.000
C6	C4	H10	130.199	C6	C5	H11	130.199

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	-0.196
2	C	-0.196
3	C	-0.196
4	C	-0.196
5	C	-0.196
6	C	-0.196
7	H	0.196
8	H	0.196
9	H	0.196
10	H	0.196
11	H	0.196
12	H	0.196

<r²>	101.828
(<r²>)^1/2	10.091

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)