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	hartrees
Energy at 0K	-193.981513
Energy at 298.15K	-193.987950
HF Energy	-193.981513
Nuclear repulsion energy	163.843863

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3154	3154	0.00
2	A₁'	1560	1560	0.00
3	A₁'	1143	1143	0.00
4	A₁'	918	918	0.00
5	A₁"	919	919	0.00
6	A₂'	3236	3236	0.00
7	A₂'	972	972	0.00
8	A₂"	1118	1118	29.74
9	A₂"	609	609	140.13
10	E'	3239	3239	14.71
10	E'	3239	3239	14.63
11	E'	3149	3149	29.24
11	E'	3149	3149	29.18
12	E'	1510	1510	3.20
12	E'	1510	1510	3.23
13	E'	1248	1248	1.37
13	E'	1248	1248	1.33
14	E'	1116	1116	1.62
14	E'	1116	1116	1.63
15	E'	546	546	0.15
15	E'	546	546	0.16
16	E"	1163	1163	0.00
16	E"	1162	1162	0.00
17	E"	1074	1074	0.00
17	E"	1074	1074	0.00
18	E"	723	723	0.00
18	E"	722	722	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.296	0.000
C2	0.000	0.000	0.784
C3	1.123	-0.648	0.000
C4	-1.123	-0.648	0.000
C5	0.000	0.000	-0.784
H6	0.915	1.881	0.000
H7	-0.915	1.881	0.000
H8	1.172	-1.733	0.000
H9	2.086	-0.149	0.000
H10	-2.086	-0.149	0.000
H11	-1.172	-1.733	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5149	2.2456	2.2456	1.5149	1.0854	1.0854	3.2479	2.5380	2.5380	3.2479
C2	1.5149		1.5149	1.5149	1.5670	2.2336	2.2336	2.2336	2.2336	2.2336	2.2336
C3	2.2456	1.5149		2.2456	1.5149	2.5380	3.2479	1.0854	1.0854	3.2479	2.5380
C4	2.2456	1.5149	2.2456		1.5149	3.2479	2.5380	2.5380	3.2479	1.0854	1.0854
C5	1.5149	1.5670	1.5149	1.5149		2.2336	2.2336	2.2336	2.2336	2.2336	2.2336
H6	1.0854	2.2336	2.5380	3.2479	2.2336		1.8290	3.6229	2.3438	3.6229	4.1728
H7	1.0854	2.2336	3.2479	2.5380	2.2336	1.8290		4.1728	3.6229	2.3438	3.6229
H8	3.2479	2.2336	1.0854	2.5380	2.2336	3.6229	4.1728		1.8290	3.6229	2.3438
H9	2.5380	2.2336	1.0854	3.2479	2.2336	2.3438	3.6229	1.8290		4.1728	3.6229
H10	2.5380	2.2336	3.2479	1.0854	2.2336	3.6229	2.3438	3.6229	4.1728		1.8290
H11	3.2479	2.2336	2.5380	1.0854	2.2336	4.1728	3.6229	2.3438	3.6229	1.8290

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.665	C1	C2	C4	95.665
C1	C2	C5	58.854	C1	C5	C2	58.854
C1	C5	C3	95.665	C1	C5	C4	95.665
C2	C1	C5	62.293	C2	C1	H6	117.452
C2	C1	H7	117.452	C2	C3	C5	62.293
C2	C3	H8	117.452	C2	C3	H9	117.452
C2	C4	C5	62.293	C2	C4	H10	117.452
C2	C4	H11	117.452	C3	C2	C4	95.665
C3	C2	C5	58.854	C3	C5	C4	95.665
C4	C2	C5	58.854	C5	C1	H6	117.452
C5	C1	H7	117.452	C5	C3	H8	117.452
C5	C3	H9	117.452	C5	C4	H10	117.452
C5	C4	H11	117.452	H6	C1	H7	114.816
H8	C3	H9	114.816	H10	C4	H11	114.816

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: wB97X-D/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	-0.479
2	C	0.024
3	C	-0.479
4	C	-0.479
5	C	0.024
6	H	0.232
7	H	0.232
8	H	0.232
9	H	0.232
10	H	0.232
11	H	0.232

<r²>	82.874
(<r²>)^1/2	9.104

All results from a given calculation for C5H6 (Propellane)

using model chemistry: wB97X-D/6-311G*

States and conformations

All results from a given calculation for C₅H₆ (Propellane)