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	hartrees
Energy at 0K	-193.526475
Energy at 298.15K	-193.532937
HF Energy	-192.732231
Nuclear repulsion energy	162.682685

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁'	3132	3022
2	A₁'	1552	1497
3	A₁'	1142	1101
4	A₁'	907	875
5	A₁"	927	894
6	A₂'	3216	3102
7	A₂'	969	934
8	A₂"	1137	1096
9	A₂"	635	613
10	E'	3220	3106
10	E'	3220	3106
11	E'	3128	3017
11	E'	3127	3017
12	E'	1505	1452
12	E'	1505	1452
13	E'	1224	1180
13	E'	1223	1180
14	E'	1109	1070
14	E'	1109	1070
15	E'	532	513
15	E'	531	512
16	E"	1155	1114
16	E"	1155	1114
17	E"	1085	1046
17	E"	1085	1046
18	E"	745	718
18	E"	745	718

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.299	0.000
C2	0.000	0.000	0.804
C3	1.125	-0.650	0.000
C4	-1.125	-0.650	0.000
C5	0.000	0.000	-0.804
H6	0.921	1.882	0.000
H7	-0.921	1.882	0.000
H8	1.169	-1.739	0.000
H9	2.090	-0.143	0.000
H10	-2.090	-0.143	0.000
H11	-1.169	-1.739	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5276	2.2502	2.2502	1.5276	1.0898	1.0898	3.2548	2.5394	2.5394	3.2548
C2	1.5276		1.5276	1.5276	1.6072	2.2438	2.2438	2.2438	2.2438	2.2438	2.2438
C3	2.2502	1.5276		2.2502	1.5276	2.5394	3.2548	1.0898	1.0898	3.2548	2.5394
C4	2.2502	1.5276	2.2502		1.5276	3.2548	2.5394	2.5394	3.2548	1.0898	1.0898
C5	1.5276	1.6072	1.5276	1.5276		2.2438	2.2438	2.2438	2.2438	2.2438	2.2438
H6	1.0898	2.2438	2.5394	3.2548	2.2438		1.8422	3.6286	2.3380	3.6286	4.1802
H7	1.0898	2.2438	3.2548	2.5394	2.2438	1.8422		4.1802	3.6286	2.3380	3.6286
H8	3.2548	2.2438	1.0898	2.5394	2.2438	3.6286	4.1802		1.8422	3.6286	2.3380
H9	2.5394	2.2438	1.0898	3.2548	2.2438	2.3380	3.6286	1.8422		4.1802	3.6286
H10	2.5394	2.2438	3.2548	1.0898	2.2438	3.6286	2.3380	3.6286	4.1802		1.8422
H11	3.2548	2.2438	2.5394	1.0898	2.2438	4.1802	3.6286	2.3380	3.6286	1.8422

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	94.871	C1	C2	C4	94.871
C1	C2	C5	58.261	C1	C5	C2	58.261
C1	C5	C3	94.871	C1	C5	C4	94.871
C2	C1	C5	63.478	C2	C1	H6	117.035
C2	C1	H7	117.035	C2	C3	C5	63.478
C2	C3	H8	117.035	C2	C3	H9	117.035
C2	C4	C5	63.478	C2	C4	H10	117.035
C2	C4	H11	117.035	C3	C2	C4	94.871
C3	C2	C5	58.261	C3	C5	C4	94.871
C4	C2	C5	58.261	C5	C1	H6	117.035
C5	C1	H7	117.035	C5	C3	H8	117.035
C5	C3	H9	117.035	C5	C4	H10	117.035
C5	C4	H11	117.035	H6	C1	H7	115.386
H8	C3	H9	115.386	H10	C4	H11	115.386

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: CCSD(T)/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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All results from a given calculation for C5H6 (Propellane)

using model chemistry: CCSD(T)/6-311G**

States and conformations

All results from a given calculation for C₅H₆ (Propellane)