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	hartrees
Energy at 0K	-31.756684
Energy at 298.15K	-31.763149
HF Energy	-31.756684
Nuclear repulsion energy	84.355152

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3168	3168	0.00
2	A₁'	1560	1560	0.00
3	A₁'	1155	1155	0.00
4	A₁'	926	926	0.00
5	A₁"	908	908	0.00
6	A₂'	3244	3244	0.00
7	A₂'	943	943	0.00
8	A₂"	1116	1116	24.39
9	A₂"	661	661	146.19
10	E'	3249	3249	30.38
10	E'	3249	3249	30.67
11	E'	3163	3163	50.62
11	E'	3163	3163	50.17
12	E'	1507	1507	1.78
12	E'	1507	1507	1.82
13	E'	1271	1271	1.07
13	E'	1271	1271	1.06
14	E'	1112	1112	1.75
14	E'	1112	1112	1.67
15	E'	533	533	0.16
15	E'	533	533	0.14
16	E"	1171	1171	0.00
16	E"	1171	1171	0.00
17	E"	1067	1067	0.00
17	E"	1067	1067	0.00
18	E"	785	785	0.00
18	E"	785	785	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.308	0.000
C2	0.000	0.000	0.790
C3	1.132	-0.654	0.000
C4	-1.132	-0.654	0.000
C5	0.000	0.000	-0.790
H6	0.922	1.895	0.000
H7	-0.922	1.895	0.000
H8	1.180	-1.746	0.000
H9	2.103	-0.149	0.000
H10	-2.103	-0.149	0.000
H11	-1.180	-1.746	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5276	2.2650	2.2650	1.5276	1.0935	1.0935	3.2742	2.5580	2.5580	3.2742
C2	1.5276		1.5276	1.5276	1.5792	2.2509	2.2509	2.2509	2.2509	2.2509	2.2509
C3	2.2650	1.5276		2.2650	1.5276	2.5580	3.2742	1.0935	1.0935	3.2742	2.5580
C4	2.2650	1.5276	2.2650		1.5276	3.2742	2.5580	2.5580	3.2742	1.0935	1.0935
C5	1.5276	1.5792	1.5276	1.5276		2.2509	2.2509	2.2509	2.2509	2.2509	2.2509
H6	1.0935	2.2509	2.5580	3.2742	2.2509		1.8442	3.6509	2.3610	3.6509	4.2052
H7	1.0935	2.2509	3.2742	2.5580	2.2509	1.8442		4.2052	3.6509	2.3610	3.6509
H8	3.2742	2.2509	1.0935	2.5580	2.2509	3.6509	4.2052		1.8442	3.6509	2.3610
H9	2.5580	2.2509	1.0935	3.2742	2.2509	2.3610	3.6509	1.8442		4.2052	3.6509
H10	2.5580	2.2509	3.2742	1.0935	2.2509	3.6509	2.3610	3.6509	4.2052		1.8442
H11	3.2742	2.2509	2.5580	1.0935	2.2509	4.2052	3.6509	2.3610	3.6509	1.8442

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.695	C1	C2	C4	95.695
C1	C2	C5	58.876	C1	C5	C2	58.876
C1	C5	C3	95.695	C1	C5	C4	95.695
C2	C1	C5	62.249	C2	C1	H6	117.398
C2	C1	H7	117.398	C2	C3	C5	62.249
C2	C3	H8	117.398	C2	C3	H9	117.398
C2	C4	C5	62.249	C2	C4	H10	117.398
C2	C4	H11	117.398	C3	C2	C4	95.695
C3	C2	C5	58.876	C3	C5	C4	95.695
C4	C2	C5	58.876	C5	C1	H6	117.398
C5	C1	H7	117.398	C5	C3	H8	117.398
C5	C3	H9	117.398	C5	C4	H10	117.398
C5	C4	H11	117.398	H6	C1	H7	114.967
H8	C3	H9	114.967	H10	C4	H11	114.967

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: wB97X-D/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	-0.577
2	C	0.293
3	C	-0.577
4	C	-0.577
5	C	0.293
6	H	0.191
7	H	0.191
8	H	0.191
9	H	0.191
10	H	0.191
11	H	0.191

<r²>	70.808
(<r²>)^1/2	8.415

All results from a given calculation for C5H6 (Propellane)

using model chemistry: wB97X-D/CEP-31G*

States and conformations

All results from a given calculation for C₅H₆ (Propellane)