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	hartrees
Energy at 0K	-193.912545
Energy at 298.15K	-193.918800
HF Energy	-193.912545
Nuclear repulsion energy	161.524430

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3044	3049	0.00
2	A₁'	1472	1474	0.00
3	A₁'	1103	1104	0.00
4	A₁'	875	876	0.00
5	A₁"	877	878	0.00
6	A₂'	3127	3132	0.00
7	A₂'	924	926	0.00
8	A₂"	1078	1079	16.50
9	A₂"	587	588	102.20
10	E'	3129	3134	14.73
10	E'	3129	3134	14.74
11	E'	3039	3044	25.01
11	E'	3039	3044	25.00
12	E'	1422	1424	1.46
12	E'	1422	1424	1.46
13	E'	1164	1166	0.46
13	E'	1164	1166	0.46
14	E'	1057	1059	0.81
14	E'	1057	1059	0.81
15	E'	518	519	0.11
15	E'	518	519	0.11
16	E"	1099	1101	0.00
16	E"	1099	1101	0.00
17	E"	1030	1032	0.00
17	E"	1030	1032	0.00
18	E"	683	684	0.00
18	E"	683	684	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.309	0.000
C2	0.000	0.000	0.806
C3	1.134	-0.655	0.000
C4	-1.134	-0.655	0.000
C5	0.000	0.000	-0.806
H6	0.928	1.901	0.000
H7	-0.928	1.901	0.000
H8	1.182	-1.754	0.000
H9	2.110	-0.146	0.000
H10	-2.110	-0.146	0.000
H11	-1.182	-1.754	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5372	2.2677	2.2677	1.5372	1.1007	1.1007	3.2836	2.5634	2.5634	3.2836
C2	1.5372		1.5372	1.5372	1.6112	2.2634	2.2634	2.2634	2.2634	2.2634	2.2634
C3	2.2677	1.5372		2.2677	1.5372	2.5634	3.2836	1.1007	1.1007	3.2836	2.5634
C4	2.2677	1.5372	2.2677		1.5372	3.2836	2.5634	2.5634	3.2836	1.1007	1.1007
C5	1.5372	1.6112	1.5372	1.5372		2.2634	2.2634	2.2634	2.2634	2.2634	2.2634
H6	1.1007	2.2634	2.5634	3.2836	2.2634		1.8569	3.6636	2.3634	3.6636	4.2203
H7	1.1007	2.2634	3.2836	2.5634	2.2634	1.8569		4.2203	3.6636	2.3634	3.6636
H8	3.2836	2.2634	1.1007	2.5634	2.2634	3.6636	4.2203		1.8569	3.6636	2.3634
H9	2.5634	2.2634	1.1007	3.2836	2.2634	2.3634	3.6636	1.8569		4.2203	3.6636
H10	2.5634	2.2634	3.2836	1.1007	2.2634	3.6636	2.3634	3.6636	4.2203		1.8569
H11	3.2836	2.2634	2.5634	1.1007	2.2634	4.2203	3.6636	2.3634	3.6636	1.8569

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.051	C1	C2	C4	95.051
C1	C2	C5	58.395	C1	C5	C2	58.395
C1	C5	C3	95.051	C1	C5	C4	95.051
C2	C1	C5	63.209	C2	C1	H6	117.227
C2	C1	H7	117.227	C2	C3	C5	63.209
C2	C3	H8	117.227	C2	C3	H9	117.227
C2	C4	C5	63.209	C2	C4	H10	117.227
C2	C4	H11	117.227	C3	C2	C4	95.051
C3	C2	C5	58.395	C3	C5	C4	95.051
C4	C2	C5	58.395	C5	C1	H6	117.227
C5	C1	H7	117.227	C5	C3	H8	117.227
C5	C3	H9	117.227	C5	C4	H10	117.227
C5	C4	H11	117.227	H6	C1	H7	115.015
H8	C3	H9	115.015	H10	C4	H11	115.015

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: BLYP/cc-pVDZ

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	0.077
2	C	-0.134
3	C	0.077
4	C	0.077
5	C	-0.134
6	H	0.006
7	H	0.006
8	H	0.006
9	H	0.006
10	H	0.006
11	H	0.006

<r²>	84.655
(<r²>)^1/2	9.201

All results from a given calculation for C5H6 (Propellane)

using model chemistry: BLYP/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₆ (Propellane)