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	hartrees
Energy at 0K	-193.826380
Energy at 298.15K	-193.832866
HF Energy	-193.826380
Nuclear repulsion energy	164.228263

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3148	3020	0.00
2	A₁'	1539	1476	0.00
3	A₁'	1193	1144	0.00
4	A₁'	938	900	0.00
5	A₁"	920	883	0.00
6	A₂'	3235	3103	0.00
7	A₂'	959	920	0.00
8	A₂"	1115	1070	28.76
9	A₂"	641	615	133.96
10	E'	3236	3105	9.75
10	E'	3236	3105	9.75
11	E'	3144	3016	21.35
11	E'	3144	3016	21.35
12	E'	1486	1426	3.68
12	E'	1486	1426	3.68
13	E'	1248	1197	2.03
13	E'	1248	1197	2.03
14	E'	1112	1067	1.28
14	E'	1112	1067	1.28
15	E'	532	511	0.15
15	E'	532	511	0.15
16	E"	1167	1120	0.00
16	E"	1167	1120	0.00
17	E"	1071	1028	0.00
17	E"	1071	1028	0.00
18	E"	757	727	0.00
18	E"	757	727	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.293	0.000
C2	0.000	0.000	0.782
C3	1.120	-0.646	0.000
C4	-1.120	-0.646	0.000
C5	0.000	0.000	-0.782
H6	0.917	1.874	0.000
H7	-0.917	1.874	0.000
H8	1.164	-1.731	0.000
H9	2.081	-0.142	0.000
H10	-2.081	-0.142	0.000
H11	-1.164	-1.731	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5109	2.2393	2.2393	1.5109	1.0857	1.0857	3.2404	2.5282	2.5282	3.2404
C2	1.5109		1.5109	1.5109	1.5636	2.2278	2.2278	2.2278	2.2278	2.2278	2.2278
C3	2.2393	1.5109		2.2393	1.5109	2.5282	3.2404	1.0857	1.0857	3.2404	2.5282
C4	2.2393	1.5109	2.2393		1.5109	3.2404	2.5282	2.5282	3.2404	1.0857	1.0857
C5	1.5109	1.5636	1.5109	1.5109		2.2278	2.2278	2.2278	2.2278	2.2278	2.2278
H6	1.0857	2.2278	2.5282	3.2404	2.2278		1.8347	3.6133	2.3279	3.6133	4.1626
H7	1.0857	2.2278	3.2404	2.5282	2.2278	1.8347		4.1626	3.6133	2.3279	3.6133
H8	3.2404	2.2278	1.0857	2.5282	2.2278	3.6133	4.1626		1.8346	3.6133	2.3279
H9	2.5282	2.2278	1.0857	3.2404	2.2278	2.3279	3.6133	1.8346		4.1626	3.6133
H10	2.5282	2.2278	3.2404	1.0857	2.2278	3.6133	2.3279	3.6133	4.1626		1.8346
H11	3.2404	2.2278	2.5282	1.0857	2.2278	4.1626	3.6133	2.3279	3.6133	1.8346

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.644	C1	C2	C4	95.644
C1	C2	C5	58.838	C1	C5	C2	58.838
C1	C5	C3	95.644	C1	C5	C4	95.644
C2	C1	C5	62.324	C2	C1	H6	117.241
C2	C1	H7	117.241	C2	C3	C5	62.324
C2	C3	H8	117.241	C2	C3	H9	117.241
C2	C4	C5	62.324	C2	C4	H10	117.241
C2	C4	H11	117.241	C3	C2	C4	95.644
C3	C2	C5	58.838	C3	C5	C4	95.644
C4	C2	C5	58.838	C5	C1	H6	117.241
C5	C1	H7	117.241	C5	C3	H8	117.241
C5	C3	H9	117.241	C5	C4	H10	117.241
C5	C4	H11	117.241	H6	C1	H7	115.323
H8	C3	H9	115.323	H10	C4	H11	115.323

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: PBE1PBE/6-311G**

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	-0.224
2	C	-0.084
3	C	-0.224
4	C	-0.224
5	C	-0.084
6	H	0.140
7	H	0.140
8	H	0.140
9	H	0.140
10	H	0.140
11	H	0.140

<r²>	82.516
(<r²>)^1/2	9.084

All results from a given calculation for C5H6 (Propellane)

using model chemistry: PBE1PBE/6-311G**

States and conformations

All results from a given calculation for C₅H₆ (Propellane)