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	hartrees
Energy at 0K	-193.779596
Energy at 298.15K	-193.785917
HF Energy	-193.779596
Nuclear repulsion energy	162.334903

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3067	3048	0.00
2	A₁'	1478	1469	0.00
3	A₁'	1140	1133	0.00
4	A₁'	896	891	0.00
5	A₁"	877	871	0.00
6	A₂'	3156	3137	0.00
7	A₂'	920	914	0.00
8	A₂"	1067	1060	26.35
9	A₂"	618	614	110.04
10	E'	3158	3139	11.93
10	E'	3158	3139	11.93
11	E'	3063	3044	23.95
11	E'	3063	3044	23.95
12	E'	1429	1420	3.34
12	E'	1429	1420	3.34
13	E'	1182	1175	1.37
13	E'	1182	1175	1.37
14	E'	1066	1060	0.69
14	E'	1066	1060	0.69
15	E'	513	509	0.13
15	E'	513	509	0.13
16	E"	1106	1099	0.00
16	E"	1106	1099	0.00
17	E"	1020	1014	0.00
17	E"	1020	1014	0.00
18	E"	719	715	0.00
18	E"	719	715	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.304	0.000
C2	0.000	0.000	0.797
C3	1.130	-0.652	0.000
C4	-1.130	-0.652	0.000
C5	0.000	0.000	-0.797
H6	0.927	1.894	0.000
H7	-0.927	1.894	0.000
H8	1.176	-1.750	0.000
H9	2.104	-0.144	0.000
H10	-2.104	-0.144	0.000
H11	-1.176	-1.750	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5285	2.2592	2.2592	1.5285	1.0987	1.0987	3.2729	2.5538	2.5538	3.2729
C2	1.5285		1.5285	1.5285	1.5936	2.2540	2.2540	2.2540	2.2540	2.2540	2.2540
C3	2.2592	1.5285		2.2592	1.5285	2.5537	3.2729	1.0987	1.0987	3.2729	2.5538
C4	2.2592	1.5285	2.2592		1.5285	3.2729	2.5537	2.5538	3.2729	1.0987	1.0987
C5	1.5285	1.5936	1.5285	1.5285		2.2540	2.2540	2.2540	2.2540	2.2540	2.2540
H6	1.0987	2.2540	2.5537	3.2729	2.2540		1.8546	3.6519	2.3524	3.6519	4.2070
H7	1.0987	2.2540	3.2729	2.5537	2.2540	1.8546		4.2070	3.6519	2.3524	3.6519
H8	3.2729	2.2540	1.0987	2.5538	2.2540	3.6519	4.2070		1.8546	3.6519	2.3524
H9	2.5538	2.2540	1.0987	3.2729	2.2540	2.3524	3.6519	1.8546		4.2070	3.6519
H10	2.5538	2.2540	3.2729	1.0987	2.2540	3.6519	2.3524	3.6519	4.2070		1.8546
H11	3.2729	2.2540	2.5538	1.0987	2.2540	4.2070	3.6519	2.3524	3.6519	1.8546

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.299	C1	C2	C4	95.299
C1	C2	C5	58.580	C1	C5	C2	58.580
C1	C5	C3	95.299	C1	C5	C4	95.299
C2	C1	C5	62.840	C2	C1	H6	117.236
C2	C1	H7	117.236	C2	C3	C5	62.840
C2	C3	H8	117.236	C2	C3	H9	117.236
C2	C4	C5	62.840	C2	C4	H10	117.236
C2	C4	H11	117.236	C3	C2	C4	95.299
C3	C2	C5	58.580	C3	C5	C4	95.299
C4	C2	C5	58.580	C5	C1	H6	117.236
C5	C1	H7	117.236	C5	C3	H8	117.236
C5	C3	H9	117.236	C5	C4	H10	117.236
C5	C4	H11	117.236	H6	C1	H7	115.137
H8	C3	H9	115.137	H10	C4	H11	115.137

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

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	1.031
2	C	0.201
3	C	1.031
4	C	1.031
5	C	0.201
6	H	-0.583
7	H	-0.583
8	H	-0.583
9	H	-0.583
10	H	-0.583
11	H	-0.583

<r²>	84.259
(<r²>)^1/2	9.179

All results from a given calculation for C5H6 (Propellane)

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₆ (Propellane)