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	hartrees
Energy at 0K	-193.817539
Energy at 298.15K	-193.823876
HF Energy	-193.817539
Nuclear repulsion energy	163.204515

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3057	3057	0.00
2	A₁'	1486	1486	0.00
3	A₁'	1141	1141	0.00
4	A₁'	901	901	0.00
5	A₁"	887	887	0.00
6	A₂'	3141	3141	0.00
7	A₂'	932	932	0.00
8	A₂"	1070	1070	27.61
9	A₂"	617	617	112.37
10	E'	3142	3142	10.27
10	E'	3142	3142	10.27
11	E'	3054	3054	22.70
11	E'	3054	3054	22.70
12	E'	1434	1434	3.69
12	E'	1434	1434	3.69
13	E'	1189	1189	1.28
13	E'	1189	1189	1.28
14	E'	1074	1074	0.86
14	E'	1074	1074	0.86
15	E'	518	518	0.12
15	E'	518	518	0.12
16	E"	1117	1117	0.00
16	E"	1117	1117	0.00
17	E"	1030	1030	0.00
17	E"	1030	1030	0.00
18	E"	718	718	0.00
18	E"	718	718	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.300	0.000
C2	0.000	0.000	0.789
C3	1.126	-0.650	0.000
C4	-1.126	-0.650	0.000
C5	0.000	0.000	-0.789
H6	0.922	1.884	0.000
H7	-0.922	1.884	0.000
H8	1.170	-1.740	0.000
H9	2.092	-0.143	0.000
H10	-2.092	-0.143	0.000
H11	-1.170	-1.740	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5208	2.2517	2.2517	1.5208	1.0912	1.0912	3.2579	2.5420	2.5420	3.2579
C2	1.5208		1.5208	1.5208	1.5783	2.2409	2.2409	2.2409	2.2409	2.2409	2.2409
C3	2.2517	1.5208		2.2517	1.5208	2.5420	3.2579	1.0912	1.0912	3.2579	2.5420
C4	2.2517	1.5208	2.2517		1.5208	3.2579	2.5420	2.5420	3.2579	1.0912	1.0912
C5	1.5208	1.5783	1.5208	1.5208		2.2409	2.2409	2.2409	2.2409	2.2409	2.2409
H6	1.0912	2.2409	2.5420	3.2579	2.2409		1.8440	3.6326	2.3408	3.6326	4.1848
H7	1.0912	2.2409	3.2579	2.5420	2.2409	1.8440		4.1848	3.6326	2.3408	3.6326
H8	3.2579	2.2409	1.0912	2.5420	2.2409	3.6326	4.1848		1.8440	3.6326	2.3408
H9	2.5420	2.2409	1.0912	3.2579	2.2409	2.3408	3.6326	1.8440		4.1848	3.6326
H10	2.5420	2.2409	3.2579	1.0912	2.2409	3.6326	2.3408	3.6326	4.1848		1.8440
H11	3.2579	2.2409	2.5420	1.0912	2.2409	4.1848	3.6326	2.3408	3.6326	1.8440

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.515	C1	C2	C4	95.515
C1	C2	C5	58.741	C1	C5	C2	58.741
C1	C5	C3	95.515	C1	C5	C4	95.515
C2	C1	C5	62.518	C2	C1	H6	117.211
C2	C1	H7	117.211	C2	C3	C5	62.518
C2	C3	H8	117.211	C2	C3	H9	117.211
C2	C4	C5	62.518	C2	C4	H10	117.211
C2	C4	H11	117.211	C3	C2	C4	95.515
C3	C2	C5	58.741	C3	C5	C4	95.515
C4	C2	C5	58.741	C5	C1	H6	117.211
C5	C1	H7	117.211	C5	C3	H8	117.211
C5	C3	H9	117.211	C5	C4	H10	117.211
C5	C4	H11	117.211	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: PBEPBEultrafine/6-311+G(3df,2p)

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	-0.271
2	C	0.022
3	C	-0.271
4	C	-0.271
5	C	0.022
6	H	0.128
7	H	0.128
8	H	0.128
9	H	0.128
10	H	0.128
11	H	0.128

<r²>	83.558
(<r²>)^1/2	9.141

All results from a given calculation for C5H6 (Propellane)

using model chemistry: PBEPBEultrafine/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₅H₆ (Propellane)