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	hartrees
Energy at 0K	-193.782844
Energy at 298.15K	-193.789360
HF Energy	-193.782844
Nuclear repulsion energy	164.229691

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3173	3025	0.00
2	A₁'	1568	1494	0.00
3	A₁'	1199	1143	0.00
4	A₁'	939	895	0.00
5	A₁"	927	884	0.00
6	A₂'	3256	3104	0.00
7	A₂'	978	932	0.00
8	A₂"	1136	1082	23.21
9	A₂"	657	626	125.27
10	E'	3258	3105	10.31
10	E'	3258	3105	10.31
11	E'	3170	3021	21.76
11	E'	3170	3021	21.76
12	E'	1516	1445	2.15
12	E'	1516	1445	2.15
13	E'	1264	1204	1.35
13	E'	1264	1204	1.35
14	E'	1127	1074	1.21
14	E'	1127	1074	1.21
15	E'	539	514	0.26
15	E'	539	514	0.26
16	E"	1184	1129	0.00
16	E"	1184	1129	0.00
17	E"	1087	1036	0.00
17	E"	1087	1036	0.00
18	E"	773	737	0.00
18	E"	773	737	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.291	0.000
C2	0.000	0.000	0.783
C3	1.118	-0.646	0.000
C4	-1.118	-0.646	0.000
C5	0.000	0.000	-0.783
H6	0.917	1.876	0.000
H7	-0.917	1.876	0.000
H8	1.166	-1.732	0.000
H9	2.083	-0.144	0.000
H10	-2.083	-0.144	0.000
H11	-1.166	-1.732	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5099	2.2363	2.2363	1.5099	1.0879	1.0879	3.2407	2.5299	2.5299	3.2407
C2	1.5099		1.5099	1.5099	1.5658	2.2304	2.2304	2.2304	2.2304	2.2304	2.2304
C3	2.2363	1.5099		2.2363	1.5099	2.5299	3.2407	1.0879	1.0879	3.2407	2.5299
C4	2.2363	1.5099	2.2363		1.5099	3.2407	2.5299	2.5299	3.2407	1.0879	1.0879
C5	1.5099	1.5658	1.5099	1.5099		2.2304	2.2304	2.2304	2.2304	2.2304	2.2304
H6	1.0879	2.2304	2.5299	3.2407	2.2304		1.8342	3.6173	2.3328	3.6173	4.1670
H7	1.0879	2.2304	3.2407	2.5299	2.2304	1.8342		4.1670	3.6173	2.3328	3.6173
H8	3.2407	2.2304	1.0879	2.5299	2.2304	3.6173	4.1670		1.8342	3.6173	2.3328
H9	2.5299	2.2304	1.0879	3.2407	2.2304	2.3328	3.6173	1.8342		4.1670	3.6173
H10	2.5299	2.2304	3.2407	1.0879	2.2304	3.6173	2.3328	3.6173	4.1670		1.8342
H11	3.2407	2.2304	2.5299	1.0879	2.2304	4.1670	3.6173	2.3328	3.6173	1.8342

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.551	C1	C2	C4	95.551
C1	C2	C5	58.768	C1	C5	C2	58.768
C1	C5	C3	95.551	C1	C5	C4	95.551
C2	C1	C5	62.464	C2	C1	H6	117.385
C2	C1	H7	117.385	C2	C3	C5	62.464
C2	C3	H8	117.385	C2	C3	H9	117.385
C2	C4	C5	62.464	C2	C4	H10	117.385
C2	C4	H11	117.385	C3	C2	C4	95.551
C3	C2	C5	58.768	C3	C5	C4	95.551
C4	C2	C5	58.768	C5	C1	H6	117.385
C5	C1	H7	117.385	C5	C3	H8	117.385
C5	C3	H9	117.385	C5	C4	H10	117.385
C5	C4	H11	117.385	H6	C1	H7	114.916
H8	C3	H9	114.916	H10	C4	H11	114.916

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: PBE1PBE/6-31G**

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	-0.428
2	C	0.070
3	C	-0.428
4	C	-0.428
5	C	0.070
6	H	0.191
7	H	0.191
8	H	0.191
9	H	0.191
10	H	0.191
11	H	0.191

<r²>	82.238
(<r²>)^1/2	9.069

All results from a given calculation for C5H6 (Propellane)

using model chemistry: PBE1PBE/6-31G**

States and conformations

All results from a given calculation for C₅H₆ (Propellane)