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	hartrees
Energy at 0K	-230.529961
Energy at 298.15K	-230.537010
HF Energy	-230.529961
Nuclear repulsion energy	221.877190

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'	3370	3051	0.00	334.03	0.01	0.02
2	A₁'	1414	1280	0.00	21.41	0.02	0.03
3	A₁'	1198	1085	0.00	40.35	0.00	0.01
4	A₁'	1018	922	0.00	24.57	0.67	0.80
5	A₁"	1131	1024	0.00	0.00	0.00	0.00
6	A₁"	707	640	0.00	0.00	0.00	0.00
7	A₂'	1127	1020	0.00	0.00	0.00	0.00
8	A₂"	3358	3041	50.37	0.00	0.00	0.00
9	A₂"	1487	1346	0.61	0.00	0.00	0.00
10	A₂"	1055	956	1.68	0.00	0.00	0.00
11	E'	3352	3036	30.12	47.06	0.75	0.86
11	E'	3352	3036	30.12	47.06	0.75	0.86
12	E'	1391	1260	6.14	3.91	0.75	0.86
12	E'	1391	1260	6.14	3.91	0.75	0.86
13	E'	1046	947	0.55	2.89	0.75	0.86
13	E'	1046	947	0.55	2.89	0.75	0.86
14	E'	920	833	0.37	6.13	0.75	0.86
14	E'	920	833	0.37	6.13	0.75	0.86
15	E'	893	809	51.00	10.29	0.75	0.86
15	E'	893	809	51.00	10.29	0.75	0.86
16	E"	3340	3024	0.00	152.23	0.75	0.86
16	E"	3340	3024	0.00	152.23	0.75	0.86
17	E"	1290	1168	0.00	0.08	0.75	0.86
17	E"	1290	1168	0.00	0.08	0.75	0.86
18	E"	1131	1024	0.00	6.83	0.75	0.86
18	E"	1131	1024	0.00	6.83	0.75	0.86
19	E"	865	784	0.00	2.71	0.75	0.86
19	E"	865	784	0.00	2.71	0.75	0.86
20	E"	776	703	0.00	0.08	0.75	0.86
20	E"	776	703	0.00	0.08	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.870	0.775
C2	-0.754	-0.435	0.775
C3	0.754	-0.435	0.775
C4	0.000	0.870	-0.775
C5	0.754	-0.435	-0.775
C6	-0.754	-0.435	-0.775
H7	0.000	1.661	1.499
H8	-1.439	-0.831	1.499
H9	1.439	-0.831	1.499
H10	0.000	1.661	-1.499
H11	1.439	-0.831	-1.499
H12	-1.439	-0.831	-1.499

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.5075	1.5075	1.5495	2.1618	2.1618	1.0727	2.3427	2.3427	2.4078	3.1836	3.1836
C2	1.5075		1.5075	2.1618	2.1618	1.5495	2.3427	1.0727	2.3427	3.1836	3.1836	2.4078
C3	1.5075	1.5075		2.1618	1.5495	2.1618	2.3427	2.3427	1.0727	3.1836	2.4078	3.1836
C4	1.5495	2.1618	2.1618		1.5075	1.5075	2.4078	3.1836	3.1836	1.0727	2.3427	2.3427
C5	2.1618	2.1618	1.5495	1.5075		1.5075	3.1836	3.1836	2.4078	2.3427	1.0727	2.3427
C6	2.1618	1.5495	2.1618	1.5075	1.5075		3.1836	2.4078	3.1836	2.3427	2.3427	1.0727
H7	1.0727	2.3427	2.3427	2.4078	3.1836	3.1836		2.8773	2.8773	2.9989	4.1560	4.1560
H8	2.3427	1.0727	2.3427	3.1836	3.1836	2.4078	2.8773		2.8773	4.1560	4.1560	2.9989
H9	2.3427	2.3427	1.0727	3.1836	2.4078	3.1836	2.8773	2.8773		4.1560	2.9989	4.1560
H10	2.4078	3.1836	3.1836	1.0727	2.3427	2.3427	2.9989	4.1560	4.1560		2.8773	2.8773
H11	3.1836	3.1836	2.4078	2.3427	1.0727	2.3427	4.1560	4.1560	2.9989	2.8773		2.8773
H12	3.1836	2.4078	3.1836	2.3427	2.3427	1.0727	4.1560	2.9989	4.1560	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	129.678	C1	C3	C2	60.000
C1	C3	C5	90.000	C1	C3	H9	129.678
C1	C4	C5	90.000	C1	C4	C6	90.000
C1	C4	H10	132.503	C2	C1	C3	60.000
C2	C1	C4	90.000	C2	C1	H7	129.678
C2	C3	C5	90.000	C2	C3	H9	129.678
C2	C6	C4	90.000	C2	C6	C5	90.000
C2	C6	H12	132.503	C3	C1	C4	90.000
C3	C1	H7	129.678	C3	C2	C6	90.000
C3	C2	H8	129.678	C3	C5	C4	90.000
C3	C5	C6	90.000	C3	C5	H11	132.503
C4	C1	H7	132.503	C4	C5	C6	60.000
C4	C5	H11	129.678	C4	C6	H12	129.678
C5	C3	H9	132.503	C5	C4	C6	60.000
C5	C4	H10	129.678	C5	C6	H12	129.678
C6	C2	H8	132.503	C6	C4	C5	60.000
C6	C4	H10	129.678	C6	C5	H11	129.678

All results from a given calculation for C₆H₆ (Prismane)

using model chemistry: HF/6-31G(2df,p)

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	-0.133
2	C	-0.133
3	C	-0.133
4	C	-0.133
5	C	-0.133
6	C	-0.133
7	H	0.133
8	H	0.133
9	H	0.133
10	H	0.133
11	H	0.133
12	H	0.133

<r²>	100.439
(<r²>)^1/2	10.022

All results from a given calculation for C6H6 (Prismane)

using model chemistry: HF/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₆ (Prismane)