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	hartrees
Energy at 0K	-193.820867
Energy at 298.15K	-193.827214
HF Energy	-193.820867
Nuclear repulsion energy	163.228699

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3062	3041	0.00
2	A₁'	1487	1476	0.00
3	A₁'	1138	1130	0.00
4	A₁'	902	895	0.00
5	A₁"	888	881	0.00
6	A₂'	3144	3123	0.00
7	A₂'	931	924	0.00
8	A₂"	1072	1064	26.53
9	A₂"	618	614	112.57
10	E'	3145	3123	10.39
10	E'	3145	3123	10.39
11	E'	3059	3038	23.73
11	E'	3059	3038	23.73
12	E'	1435	1425	3.43
12	E'	1435	1425	3.43
13	E'	1189	1181	1.30
13	E'	1189	1181	1.30
14	E'	1074	1067	0.89
14	E'	1074	1067	0.89
15	E'	518	514	0.13
15	E'	518	514	0.13
16	E"	1119	1111	0.00
16	E"	1118	1111	0.00
17	E"	1030	1023	0.00
17	E"	1030	1023	0.00
18	E"	721	716	0.00
18	E"	721	716	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.299	0.000
C2	0.000	0.000	0.790
C3	1.125	-0.650	0.000
C4	-1.125	-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	2.091	-0.143	0.000
H10	-2.091	-0.143	0.000
H11	-1.169	-1.740	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5207	2.2507	2.2507	1.5207	1.0911	1.0911	3.2565	2.5405	2.5405	3.2565
C2	1.5207		1.5207	1.5207	1.5797	2.2402	2.2402	2.2402	2.2402	2.2402	2.2402
C3	2.2507	1.5207		2.2507	1.5207	2.5405	3.2565	1.0911	1.0911	3.2565	2.5405
C4	2.2507	1.5207	2.2507		1.5207	3.2565	2.5405	2.5405	3.2565	1.0911	1.0911
C5	1.5207	1.5797	1.5207	1.5207		2.2402	2.2402	2.2402	2.2402	2.2402	2.2402
H6	1.0911	2.2402	2.5405	3.2565	2.2402		1.8443	3.6309	2.3387	3.6309	4.1829
H7	1.0911	2.2402	3.2565	2.5405	2.2402	1.8443		4.1829	3.6309	2.3387	3.6309
H8	3.2565	2.2402	1.0911	2.5405	2.2402	3.6309	4.1829		1.8443	3.6309	2.3387
H9	2.5405	2.2402	1.0911	3.2565	2.2402	2.3387	3.6309	1.8443		4.1829	3.6309
H10	2.5405	2.2402	3.2565	1.0911	2.2402	3.6309	2.3387	3.6309	4.1829		1.8443
H11	3.2565	2.2402	2.5405	1.0911	2.2402	4.1829	3.6309	2.3387	3.6309	1.8443

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.469	C1	C2	C4	95.469
C1	C2	C5	58.707	C1	C5	C2	58.707
C1	C5	C3	95.469	C1	C5	C4	95.469
C2	C1	C5	62.586	C2	C1	H6	117.177
C2	C1	H7	117.177	C2	C3	C5	62.586
C2	C3	H8	117.177	C2	C3	H9	117.177
C2	C4	C5	62.586	C2	C4	H10	117.177
C2	C4	H11	117.177	C3	C2	C4	95.469
C3	C2	C5	58.707	C3	C5	C4	95.469
C4	C2	C5	58.707	C5	C1	H6	117.177
C5	C1	H7	117.177	C5	C3	H8	117.177
C5	C3	H9	117.177	C5	C4	H10	117.177
C5	C4	H11	117.177	H6	C1	H7	115.379
H8	C3	H9	115.379	H10	C4	H11	115.379

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: PBEPBE/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	-0.178
2	C	0.009
3	C	-0.178
4	C	-0.178
5	C	0.009
6	H	0.086
7	H	0.086
8	H	0.086
9	H	0.086
10	H	0.086
11	H	0.086

<r²>	83.420
(<r²>)^1/2	9.133

All results from a given calculation for C5H6 (Propellane)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₆ (Propellane)