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	hartrees
Energy at 0K	-193.778865
Energy at 298.15K	-193.785346
HF Energy	-193.558921
Nuclear repulsion energy	163.629111

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3178	3016	0.00
2	A₁'	1584	1503	0.00
3	A₁'	1161	1102	0.00
4	A₁'	920	873	0.00
5	A₁"	935	887	0.00
6	A₂'	3257	3092	0.00
7	A₂'	991	940	0.00
8	A₂"	1151	1093	21.56
9	A₂"	642	610	111.17
10	E'	3260	3094	13.06
10	E'	3260	3094	13.06
11	E'	3173	3012	22.13
11	E'	3173	3012	22.13
12	E'	1536	1458	1.33
12	E'	1536	1458	1.33
13	E'	1247	1184	0.93
13	E'	1247	1184	0.93
14	E'	1125	1068	1.05
14	E'	1125	1068	1.05
15	E'	546	518	0.25
15	E'	546	518	0.25
16	E"	1176	1117	0.00
16	E"	1176	1117	0.00
17	E"	1100	1044	0.00
17	E"	1100	1044	0.00
18	E"	748	710	0.00
18	E"	748	710	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.293	0.000
C2	0.000	0.000	0.794
C3	1.120	-0.647	0.000
C4	-1.120	-0.647	0.000
C5	0.000	0.000	-0.794
H6	0.915	1.879	0.000
H7	-0.915	1.879	0.000
H8	1.169	-1.732	0.000
H9	2.084	-0.147	0.000
H10	-2.084	-0.147	0.000
H11	-1.169	-1.732	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5173	2.2398	2.2398	1.5173	1.0863	1.0863	3.2430	2.5334	2.5334	3.2430
C2	1.5173		1.5173	1.5173	1.5875	2.2352	2.2352	2.2352	2.2352	2.2352	2.2352
C3	2.2398	1.5173		2.2398	1.5173	2.5334	3.2430	1.0863	1.0863	3.2430	2.5334
C4	2.2398	1.5173	2.2398		1.5173	3.2430	2.5334	2.5334	3.2430	1.0863	1.0863
C5	1.5173	1.5875	1.5173	1.5173		2.2352	2.2352	2.2352	2.2352	2.2352	2.2352
H6	1.0863	2.2352	2.5334	3.2430	2.2352		1.8303	3.6192	2.3386	3.6192	4.1688
H7	1.0863	2.2352	3.2430	2.5334	2.2352	1.8303		4.1688	3.6192	2.3386	3.6192
H8	3.2430	2.2352	1.0863	2.5334	2.2352	3.6192	4.1688		1.8303	3.6192	2.3386
H9	2.5334	2.2352	1.0863	3.2430	2.2352	2.3386	3.6192	1.8303		4.1688	3.6192
H10	2.5334	2.2352	3.2430	1.0863	2.2352	3.6192	2.3386	3.6192	4.1688		1.8303
H11	3.2430	2.2352	2.5334	1.0863	2.2352	4.1688	3.6192	2.3386	3.6192	1.8303

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.135	C1	C2	C4	95.135
C1	C2	C5	58.458	C1	C5	C2	58.458
C1	C5	C3	95.135	C1	C5	C4	95.135
C2	C1	C5	63.084	C2	C1	H6	117.338
C2	C1	H7	117.338	C2	C3	C5	63.084
C2	C3	H8	117.338	C2	C3	H9	117.338
C2	C4	C5	63.084	C2	C4	H10	117.338
C2	C4	H11	117.338	C3	C2	C4	95.135
C3	C2	C5	58.458	C3	C5	C4	95.135
C4	C2	C5	58.458	C5	C1	H6	117.338
C5	C1	H7	117.338	C5	C3	H8	117.338
C5	C3	H9	117.338	C5	C4	H10	117.338
C5	C4	H11	117.338	H6	C1	H7	114.788
H8	C3	H9	114.788	H10	C4	H11	114.788

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: B2PLYP/6-31G*

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	-0.382
2	C	0.067
3	C	-0.382
4	C	-0.382
5	C	0.067
6	H	0.169
7	H	0.169
8	H	0.169
9	H	0.169
10	H	0.169
11	H	0.169

<r²>	82.768
(<r²>)^1/2	9.098

All results from a given calculation for C5H6 (Propellane)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₅H₆ (Propellane)