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	hartrees
Energy at 0K	-193.770195
Energy at 298.15K	-193.776528
HF Energy	-193.770195
Nuclear repulsion energy	162.784760

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3068	3036	0.00
2	A₁'	1487	1472	0.00
3	A₁'	1137	1126	0.00
4	A₁'	900	891	0.00
5	A₁"	883	874	0.00
6	A₂'	3154	3121	0.00
7	A₂'	924	915	0.00
8	A₂"	1076	1065	18.09
9	A₂"	623	617	109.10
10	E'	3155	3123	10.04
10	E'	3155	3123	10.04
11	E'	3065	3033	23.71
11	E'	3065	3033	23.71
12	E'	1433	1418	2.19
12	E'	1433	1418	2.19
13	E'	1192	1180	1.25
13	E'	1192	1180	1.25
14	E'	1075	1064	0.79
14	E'	1075	1064	0.79
15	E'	516	511	0.18
15	E'	516	511	0.18
16	E"	1122	1110	0.00
16	E"	1122	1110	0.00
17	E"	1028	1017	0.00
17	E"	1028	1017	0.00
18	E"	730	722	0.00
18	E"	730	722	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.301	0.000
C2	0.000	0.000	0.795
C3	1.127	-0.650	0.000
C4	-1.127	-0.650	0.000
C5	0.000	0.000	-0.795
H6	0.923	1.888	0.000
H7	-0.923	1.888	0.000
H8	1.173	-1.744	0.000
H9	2.097	-0.144	0.000
H10	-2.097	-0.144	0.000
H11	-1.173	-1.744	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5247	2.2532	2.2532	1.5247	1.0942	1.0942	3.2627	2.5464	2.5464	3.2627
C2	1.5247		1.5247	1.5247	1.5905	2.2470	2.2470	2.2470	2.2470	2.2470	2.2470
C3	2.2532	1.5247		2.2532	1.5247	2.5464	3.2627	1.0942	1.0942	3.2627	2.5464
C4	2.2532	1.5247	2.2532		1.5247	3.2627	2.5464	2.5464	3.2627	1.0942	1.0942
C5	1.5247	1.5905	1.5247	1.5247		2.2470	2.2470	2.2470	2.2470	2.2470	2.2470
H6	1.0942	2.2470	2.5464	3.2627	2.2470		1.8468	3.6400	2.3464	3.6400	4.1933
H7	1.0942	2.2470	3.2627	2.5464	2.2470	1.8468		4.1933	3.6400	2.3464	3.6400
H8	3.2627	2.2470	1.0942	2.5464	2.2470	3.6400	4.1933		1.8468	3.6400	2.3464
H9	2.5464	2.2470	1.0942	3.2627	2.2470	2.3464	3.6400	1.8468		4.1933	3.6400
H10	2.5464	2.2470	3.2627	1.0942	2.2470	3.6400	2.3464	3.6400	4.1933		1.8468
H11	3.2627	2.2470	2.5464	1.0942	2.2470	4.1933	3.6400	2.3464	3.6400	1.8468

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.275	C1	C2	C4	95.275
C1	C2	C5	58.562	C1	C5	C2	58.562
C1	C5	C3	95.275	C1	C5	C4	95.275
C2	C1	C5	62.876	C2	C1	H6	117.239
C2	C1	H7	117.239	C2	C3	C5	62.876
C2	C3	H8	117.239	C2	C3	H9	117.239
C2	C4	C5	62.876	C2	C4	H10	117.239
C2	C4	H11	117.239	C3	C2	C4	95.275
C3	C2	C5	58.562	C3	C5	C4	95.275
C4	C2	C5	58.562	C5	C1	H6	117.239
C5	C1	H7	117.239	C5	C3	H8	117.239
C5	C3	H9	117.239	C5	C4	H10	117.239
C5	C4	H11	117.239	H6	C1	H7	115.115
H8	C3	H9	115.115	H10	C4	H11	115.115

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: PBEPBE/6-31G(2df,p)

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	-0.274
2	C	0.028
3	C	-0.274
4	C	-0.274
5	C	0.028
6	H	0.128
7	H	0.128
8	H	0.128
9	H	0.128
10	H	0.128
11	H	0.128

<r²>	83.289
(<r²>)^1/2	9.126

All results from a given calculation for C5H6 (Propellane)

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₆ (Propellane)