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	hartrees
Energy at 0K	-31.645541
Energy at 298.15K	-31.651805
HF Energy	-31.645541
Nuclear repulsion energy	82.748928

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3149	3050	0.00
2	A₁'	1540	1492	0.00
3	A₁'	1099	1065	0.00
4	A₁'	879	851	0.00
5	A₁"	924	895	0.00
6	A₂'	3234	3132	0.00
7	A₂'	946	916	0.00
8	A₂"	1153	1116	52.80
9	A₂"	529	513	103.34
10	E'	3246	3143	37.66
10	E'	3246	3143	37.65
11	E'	3141	3042	45.39
11	E'	3141	3042	45.38
12	E'	1497	1449	6.17
12	E'	1497	1449	6.17
13	E'	1188	1150	0.40
13	E'	1188	1150	0.40
14	E'	1069	1036	0.92
14	E'	1069	1036	0.92
15	E'	525	508	0.01
15	E'	525	508	0.01
16	E"	1139	1103	0.00
16	E"	1139	1103	0.00
17	E"	1111	1076	0.00
17	E"	1111	1076	0.00
18	E"	674	653	0.00
18	E"	674	653	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.323	0.000
C2	0.000	0.000	0.842
C3	1.146	-0.662	0.000
C4	-1.146	-0.662	0.000
C5	0.000	0.000	-0.842
H6	0.920	1.915	0.000
H7	-0.920	1.915	0.000
H8	1.199	-1.754	0.000
H9	2.119	-0.161	0.000
H10	-2.119	-0.161	0.000
H11	-1.199	-1.754	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5682	2.2917	2.2917	1.5682	1.0939	1.0939	3.3026	2.5867	2.5867	3.3026
C2	1.5682		1.5682	1.5682	1.6837	2.2854	2.2854	2.2854	2.2854	2.2854	2.2854
C3	2.2917	1.5682		2.2917	1.5682	2.5867	3.3026	1.0939	1.0939	3.3026	2.5867
C4	2.2917	1.5682	2.2917		1.5682	3.3026	2.5867	2.5867	3.3026	1.0939	1.0939
C5	1.5682	1.6837	1.5682	1.5682		2.2854	2.2854	2.2854	2.2854	2.2854	2.2854
H6	1.0939	2.2854	2.5867	3.3026	2.2854		1.8396	3.6801	2.3975	3.6801	4.2371
H7	1.0939	2.2854	3.3026	2.5867	2.2854	1.8396		4.2371	3.6801	2.3975	3.6801
H8	3.3026	2.2854	1.0939	2.5867	2.2854	3.6801	4.2371		1.8396	3.6801	2.3975
H9	2.5867	2.2854	1.0939	3.3026	2.2854	2.3975	3.6801	1.8396		4.2371	3.6801
H10	2.5867	2.2854	3.3026	1.0939	2.2854	3.6801	2.3975	3.6801	4.2371		1.8396
H11	3.3026	2.2854	2.5867	1.0939	2.2854	4.2371	3.6801	2.3975	3.6801	1.8396

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	93.885	C1	C2	C4	93.885
C1	C2	C5	57.533	C1	C5	C2	57.533
C1	C5	C3	93.885	C1	C5	C4	93.885
C2	C1	C5	64.933	C2	C1	H6	117.175
C2	C1	H7	117.175	C2	C3	C5	64.933
C2	C3	H8	117.175	C2	C3	H9	117.175
C2	C4	C5	64.933	C2	C4	H10	117.175
C2	C4	H11	117.175	C3	C2	C4	93.885
C3	C2	C5	57.533	C3	C5	C4	93.885
C4	C2	C5	57.533	C5	C1	H6	117.175
C5	C1	H7	117.175	C5	C3	H8	117.175
C5	C3	H9	117.175	C5	C4	H10	117.175
C5	C4	H11	117.175	H6	C1	H7	114.453
H8	C3	H9	114.453	H10	C4	H11	114.453

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: B3LYP/CEP-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	-0.571
2	C	0.280
3	C	-0.571
4	C	-0.571
5	C	0.280
6	H	0.192
7	H	0.192
8	H	0.192
9	H	0.192
10	H	0.192
11	H	0.192

<r²>	72.899
(<r²>)^1/2	8.538

All results from a given calculation for C5H6 (Propellane)

using model chemistry: B3LYP/CEP-31G

States and conformations

All results from a given calculation for C₅H₆ (Propellane)