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	hartrees
Energy at 0K	-193.817137
Energy at 298.15K	-193.823625
HF Energy	-193.817137
Nuclear repulsion energy	164.192171

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3153	3022	0.00
2	A₁'	1552	1488	0.00
3	A₁'	1193	1144	0.00
4	A₁'	939	900	0.00
5	A₁"	927	889	0.00
6	A₂'	3236	3102	0.00
7	A₂'	970	930	0.00
8	A₂"	1121	1074	28.78
9	A₂"	644	617	134.98
10	E'	3239	3104	14.09
10	E'	3239	3104	14.10
11	E'	3148	3017	27.15
11	E'	3148	3017	27.16
12	E'	1501	1438	3.27
12	E'	1501	1438	3.27
13	E'	1252	1200	1.86
13	E'	1252	1200	1.87
14	E'	1120	1073	1.43
14	E'	1120	1073	1.43
15	E'	537	514	0.15
15	E'	537	514	0.15
16	E"	1175	1126	0.00
16	E"	1175	1126	0.00
17	E"	1075	1031	0.00
17	E"	1075	1031	0.00
18	E"	758	726	0.00
18	E"	758	726	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.292	0.000
C2	0.000	0.000	0.783
C3	1.119	-0.646	0.000
C4	-1.119	-0.646	0.000
C5	0.000	0.000	-0.783
H6	0.916	1.876	0.000
H7	-0.916	1.876	0.000
H8	1.166	-1.731	0.000
H9	2.082	-0.145	0.000
H10	-2.082	-0.145	0.000
H11	-1.166	-1.731	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5110	2.2380	2.2380	1.5110	1.0860	1.0860	3.2403	2.5299	2.5299	3.2403
C2	1.5110		1.5110	1.5110	1.5666	2.2295	2.2295	2.2295	2.2295	2.2295	2.2295
C3	2.2380	1.5110		2.2380	1.5110	2.5299	3.2403	1.0860	1.0860	3.2403	2.5299
C4	2.2380	1.5110	2.2380		1.5110	3.2403	2.5299	2.5299	3.2403	1.0860	1.0860
C5	1.5110	1.5666	1.5110	1.5110		2.2295	2.2295	2.2295	2.2295	2.2295	2.2295
H6	1.0860	2.2295	2.5299	3.2403	2.2295		1.8317	3.6154	2.3329	3.6154	4.1647
H7	1.0860	2.2295	3.2403	2.5299	2.2295	1.8317		4.1647	3.6154	2.3329	3.6154
H8	3.2403	2.2295	1.0860	2.5299	2.2295	3.6154	4.1647		1.8317	3.6154	2.3329
H9	2.5299	2.2295	1.0860	3.2403	2.2295	2.3329	3.6154	1.8317		4.1647	3.6154
H10	2.5299	2.2295	3.2403	1.0860	2.2295	3.6154	2.3329	3.6154	4.1647		1.8317
H11	3.2403	2.2295	2.5299	1.0860	2.2295	4.1647	3.6154	2.3329	3.6154	1.8317

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.561	C1	C2	C4	95.561
C1	C2	C5	58.775	C1	C5	C2	58.775
C1	C5	C3	95.561	C1	C5	C4	95.561
C2	C1	C5	62.449	C2	C1	H6	117.357
C2	C1	H7	117.357	C2	C3	C5	62.449
C2	C3	H8	117.357	C2	C3	H9	117.357
C2	C4	C5	62.449	C2	C4	H10	117.357
C2	C4	H11	117.357	C3	C2	C4	95.561
C3	C2	C5	58.775	C3	C5	C4	95.561
C4	C2	C5	58.775	C5	C1	H6	117.357
C5	C1	H7	117.357	C5	C3	H8	117.357
C5	C3	H9	117.357	C5	C4	H10	117.357
C5	C4	H11	117.357	H6	C1	H7	114.989
H8	C3	H9	114.989	H10	C4	H11	114.989

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	-0.476
2	C	0.008
3	C	-0.476
4	C	-0.476
5	C	0.008
6	H	0.235
7	H	0.235
8	H	0.235
9	H	0.235
10	H	0.235
11	H	0.235

<r²>	82.570
(<r²>)^1/2	9.087

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)