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	hartrees
Energy at 0K	-192.735398
Energy at 298.15K	-192.742058
HF Energy	-192.735398
Nuclear repulsion energy	164.903836

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3283	2983	0.00
2	A₁'	1668	1515	0.00
3	A₁'	1244	1130	0.00
4	A₁'	997	905	0.00
5	A₁"	994	903	0.00
6	A₂'	3359	3051	0.00
7	A₂'	1036	941	0.00
8	A₂"	1231	1119	18.67
9	A₂"	606	551	201.23
10	E'	3365	3057	16.03
10	E'	3365	3057	16.03
11	E'	3275	2976	30.49
11	E'	3275	2976	30.49
12	E'	1621	1473	1.05
12	E'	1621	1473	1.05
13	E'	1337	1215	2.19
13	E'	1337	1215	2.19
14	E'	1187	1079	2.55
14	E'	1187	1079	2.55
15	E'	569	517	0.27
15	E'	569	517	0.27
16	E"	1258	1143	0.00
16	E"	1258	1143	0.00
17	E"	1184	1075	0.00
17	E"	1184	1075	0.00
18	E"	764	694	0.00
18	E"	764	694	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.292	0.000
C2	0.000	0.000	0.774
C3	1.119	-0.646	0.000
C4	-1.119	-0.646	0.000
C5	0.000	0.000	-0.774
H6	0.907	1.871	0.000
H7	-0.907	1.871	0.000
H8	1.167	-1.721	0.000
H9	2.074	-0.150	0.000
H10	-2.074	-0.150	0.000
H11	-1.167	-1.721	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5058	2.2377	2.2377	1.5058	1.0759	1.0759	3.2307	2.5255	2.5255	3.2307
C2	1.5058		1.5058	1.5058	1.5471	2.2182	2.2182	2.2182	2.2182	2.2182	2.2182
C3	2.2377	1.5058		2.2377	1.5058	2.5255	3.2307	1.0759	1.0759	3.2307	2.5255
C4	2.2377	1.5058	2.2377		1.5058	3.2307	2.5255	2.5255	3.2307	1.0759	1.0759
C5	1.5058	1.5471	1.5058	1.5058		2.2182	2.2182	2.2182	2.2182	2.2182	2.2182
H6	1.0759	2.2182	2.5255	3.2307	2.2182		1.8140	3.6009	2.3331	3.6009	4.1471
H7	1.0759	2.2182	3.2307	2.5255	2.2182	1.8140		4.1471	3.6009	2.3331	3.6009
H8	3.2307	2.2182	1.0759	2.5255	2.2182	3.6009	4.1471		1.8140	3.6009	2.3331
H9	2.5255	2.2182	1.0759	3.2307	2.2182	2.3331	3.6009	1.8140		4.1471	3.6009
H10	2.5255	2.2182	3.2307	1.0759	2.2182	3.6009	2.3331	3.6009	4.1471		1.8140
H11	3.2307	2.2182	2.5255	1.0759	2.2182	4.1471	3.6009	2.3331	3.6009	1.8140

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.979	C1	C2	C4	95.979
C1	C2	C5	59.089	C1	C5	C2	59.089
C1	C5	C3	95.979	C1	C5	C4	95.979
C2	C1	C5	61.822	C2	C1	H6	117.485
C2	C1	H7	117.485	C2	C3	C5	61.822
C2	C3	H8	117.484	C2	C3	H9	117.485
C2	C4	C5	61.822	C2	C4	H10	117.485
C2	C4	H11	117.484	C3	C2	C4	95.979
C3	C2	C5	59.089	C3	C5	C4	95.979
C4	C2	C5	59.089	C5	C1	H6	117.485
C5	C1	H7	117.485	C5	C3	H8	117.484
C5	C3	H9	117.485	C5	C4	H10	117.485
C5	C4	H11	117.484	H6	C1	H7	114.917
H8	C3	H9	114.917	H10	C4	H11	114.917

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: HF/6-311G**

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	-0.120
2	C	-0.169
3	C	-0.120
4	C	-0.120
5	C	-0.169
6	H	0.117
7	H	0.117
8	H	0.117
9	H	0.117
10	H	0.117
11	H	0.117

<r²>	82.308
(<r²>)^1/2	9.072

All results from a given calculation for C5H6 (Propellane)

using model chemistry: HF/6-311G**

States and conformations

All results from a given calculation for C₅H₆ (Propellane)