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	hartrees
Energy at 0K	-193.823060
Energy at 298.15K	-193.829390
HF Energy	-193.823060
Nuclear repulsion energy	163.215480

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3060	3026	0.00
2	A₁'	1483	1466	0.00
3	A₁'	1138	1125	0.00
4	A₁'	902	892	0.00
5	A₁"	883	873	0.00
6	A₂'	3141	3105	0.00
7	A₂'	930	920	0.00
8	A₂"	1070	1058	27.57
9	A₂"	616	609	112.16
10	E'	3142	3107	10.30
10	E'	3142	3107	10.30
11	E'	3056	3021	22.58
11	E'	3056	3021	22.58
12	E'	1434	1418	3.61
12	E'	1434	1418	3.61
13	E'	1185	1172	1.32
13	E'	1185	1172	1.32
14	E'	1072	1060	0.81
14	E'	1072	1060	0.81
15	E'	511	506	0.13
15	E'	511	506	0.13
16	E"	1116	1103	0.00
16	E"	1116	1103	0.00
17	E"	1028	1016	0.00
17	E"	1028	1016	0.00
18	E"	717	709	0.00
18	E"	717	709	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.300	0.000
C2	0.000	0.000	0.790
C3	1.126	-0.650	0.000
C4	-1.126	-0.650	0.000
C5	0.000	0.000	-0.790
H6	0.922	1.883	0.000
H7	-0.922	1.883	0.000
H8	1.169	-1.740	0.000
H9	2.092	-0.143	0.000
H10	-2.092	-0.143	0.000
H11	-1.169	-1.740	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5209	2.2513	2.2513	1.5209	1.0910	1.0910	3.2569	2.5406	2.5406	3.2569
C2	1.5209		1.5209	1.5209	1.5794	2.2402	2.2402	2.2402	2.2402	2.2402	2.2402
C3	2.2513	1.5209		2.2513	1.5209	2.5406	3.2569	1.0910	1.0910	3.2569	2.5407
C4	2.2513	1.5209	2.2513		1.5209	3.2569	2.5406	2.5407	3.2569	1.0910	1.0910
C5	1.5209	1.5794	1.5209	1.5209		2.2402	2.2402	2.2402	2.2402	2.2402	2.2402
H6	1.0910	2.2402	2.5406	3.2569	2.2402		1.8445	3.6310	2.3385	3.6310	4.1830
H7	1.0910	2.2402	3.2569	2.5406	2.2402	1.8445		4.1830	3.6310	2.3385	3.6310
H8	3.2569	2.2402	1.0910	2.5407	2.2402	3.6310	4.1830		1.8445	3.6310	2.3385
H9	2.5406	2.2402	1.0910	3.2569	2.2402	2.3385	3.6310	1.8445		4.1830	3.6310
H10	2.5406	2.2402	3.2569	1.0910	2.2402	3.6310	2.3385	3.6310	4.1830		1.8445
H11	3.2569	2.2402	2.5407	1.0910	2.2402	4.1830	3.6310	2.3385	3.6310	1.8445

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.485	C1	C2	C4	95.485
C1	C2	C5	58.718	C1	C5	C2	58.718
C1	C5	C3	95.485	C1	C5	C4	95.485
C2	C1	C5	62.563	C2	C1	H6	117.167
C2	C1	H7	117.167	C2	C3	C5	62.563
C2	C3	H8	117.167	C2	C3	H9	117.167
C2	C4	C5	62.563	C2	C4	H10	117.167
C2	C4	H11	117.167	C3	C2	C4	95.485
C3	C2	C5	58.718	C3	C5	C4	95.485
C4	C2	C5	58.718	C5	C1	H6	117.167
C5	C1	H7	117.167	C5	C3	H8	117.167
C5	C3	H9	117.167	C5	C4	H10	117.167
C5	C4	H11	117.167	H6	C1	H7	115.414
H8	C3	H9	115.414	H10	C4	H11	115.414

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

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	-0.412
2	C	-0.008
3	C	-0.412
4	C	-0.412
5	C	-0.008
6	H	0.209
7	H	0.209
8	H	0.209
9	H	0.209
10	H	0.209
11	H	0.209

<r²>	83.535
(<r²>)^1/2	9.140

All results from a given calculation for C5H6 (Propellane)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₆ (Propellane)