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	hartrees
Energy at 0K	-193.532847
Energy at 298.15K	-193.539300
HF Energy	-192.745395
Nuclear repulsion energy	163.250334

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁'	3146	3028
2	A₁'	1559	1500
3	A₁'	1136	1094
4	A₁'	905	871
5	A₁"	933	898
6	A₂'	3230	3109
7	A₂'	975	939
8	A₂"	1132	1090
9	A₂"	621	598
10	E'	3233	3112
10	E'	3233	3112
11	E'	3141	3023
11	E'	3141	3023
12	E'	1512	1455
12	E'	1511	1455
13	E'	1224	1178
13	E'	1223	1177
14	E'	1108	1067
14	E'	1108	1067
15	E'	536	516
15	E'	535	515
16	E"	1156	1112
16	E"	1156	1112
17	E"	1083	1043
17	E"	1083	1043
18	E"	733	705
18	E"	732	705

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.295	0.000
C2	0.000	0.000	0.800
C3	1.122	-0.648	0.000
C4	-1.122	-0.648	0.000
C5	0.000	0.000	-0.800
H6	0.918	1.875	0.000
H7	-0.918	1.875	0.000
H8	1.165	-1.733	0.000
H9	2.083	-0.143	0.000
H10	-2.083	-0.143	0.000
H11	-1.165	-1.733	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5224	2.2437	2.2437	1.5224	1.0857	1.0857	3.2444	2.5314	2.5314	3.2444
C2	1.5224		1.5224	1.5224	1.5994	2.2359	2.2359	2.2359	2.2359	2.2359	2.2359
C3	2.2437	1.5224		2.2437	1.5224	2.5314	3.2444	1.0857	1.0857	3.2444	2.5314
C4	2.2437	1.5224	2.2437		1.5224	3.2444	2.5314	2.5314	3.2444	1.0857	1.0857
C5	1.5224	1.5994	1.5224	1.5224		2.2359	2.2359	2.2359	2.2359	2.2359	2.2359
H6	1.0857	2.2359	2.5314	3.2444	2.2359		1.8356	3.6164	2.3305	3.6164	4.1661
H7	1.0857	2.2359	3.2444	2.5314	2.2359	1.8356		4.1661	3.6164	2.3305	3.6164
H8	3.2444	2.2359	1.0857	2.5314	2.2359	3.6164	4.1661		1.8356	3.6164	2.3305
H9	2.5314	2.2359	1.0857	3.2444	2.2359	2.3305	3.6164	1.8356		4.1661	3.6164
H10	2.5314	2.2359	3.2444	1.0857	2.2359	3.6164	2.3305	3.6164	4.1661		1.8356
H11	3.2444	2.2359	2.5314	1.0857	2.2359	4.1661	3.6164	2.3305	3.6164	1.8356

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	94.938	C1	C2	C4	94.938
C1	C2	C5	58.311	C1	C5	C2	58.311
C1	C5	C3	94.938	C1	C5	C4	94.938
C2	C1	C5	63.378	C2	C1	H6	117.037
C2	C1	H7	117.037	C2	C3	C5	63.378
C2	C3	H8	117.037	C2	C3	H9	117.037
C2	C4	C5	63.378	C2	C4	H10	117.037
C2	C4	H11	117.037	C3	C2	C4	94.938
C3	C2	C5	58.311	C3	C5	C4	94.938
C4	C2	C5	58.311	C5	C1	H6	117.037
C5	C1	H7	117.037	C5	C3	H8	117.037
C5	C3	H9	117.037	C5	C4	H10	117.037
C5	C4	H11	117.037	H6	C1	H7	115.418
H8	C3	H9	115.418	H10	C4	H11	115.418

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: CCSD(T)/TZVP

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)/TZVP

States and conformations

All results from a given calculation for C₅H₆ (Propellane)