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	hartrees
Energy at 0K	-194.086356
Energy at 298.15K	-194.092780
HF Energy	-194.086356
Nuclear repulsion energy	163.585321

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3124	3124	0.00
2	A₁'	1546	1546	0.00
3	A₁'	1162	1162	0.00
4	A₁'	921	921	0.00
5	A₁"	918	918	0.00
6	A₂'	3207	3207	0.00
7	A₂'	953	953	0.00
8	A₂"	1120	1120	26.17
9	A₂"	628	628	126.57
10	E'	3209	3209	15.76
10	E'	3209	3209	15.77
11	E'	3120	3120	29.42
11	E'	3120	3120	29.40
12	E'	1496	1496	1.93
12	E'	1496	1496	1.93
13	E'	1225	1225	1.60
13	E'	1225	1225	1.60
14	E'	1104	1104	1.21
14	E'	1104	1104	1.20
15	E'	514	514	0.21
15	E'	514	514	0.21
16	E"	1160	1160	0.00
16	E"	1160	1160	0.00
17	E"	1073	1073	0.00
17	E"	1073	1073	0.00
18	E"	740	740	0.00
18	E"	740	740	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.296	0.000
C2	0.000	0.000	0.790
C3	1.123	-0.648	0.000
C4	-1.123	-0.648	0.000
C5	0.000	0.000	-0.790
H6	0.917	1.877	0.000
H7	-0.917	1.877	0.000
H8	1.167	-1.733	0.000
H9	2.084	-0.144	0.000
H10	-2.084	-0.144	0.000
H11	-1.167	-1.733	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5183	2.2454	2.2454	1.5183	1.0856	1.0856	3.2462	2.5334	2.5334	3.2462
C2	1.5183		1.5183	1.5183	1.5807	2.2336	2.2336	2.2336	2.2336	2.2336	2.2336
C3	2.2454	1.5183		2.2454	1.5183	2.5334	3.2462	1.0856	1.0856	3.2462	2.5334
C4	2.2454	1.5183	2.2454		1.5183	3.2462	2.5334	2.5334	3.2462	1.0856	1.0856
C5	1.5183	1.5807	1.5183	1.5183		2.2336	2.2336	2.2336	2.2336	2.2336	2.2336
H6	1.0856	2.2336	2.5334	3.2462	2.2336		1.8348	3.6184	2.3334	3.6184	4.1682
H7	1.0856	2.2336	3.2462	2.5334	2.2336	1.8348		4.1682	3.6184	2.3334	3.6184
H8	3.2462	2.2336	1.0856	2.5334	2.2336	3.6184	4.1682		1.8348	3.6184	2.3334
H9	2.5334	2.2336	1.0856	3.2462	2.2336	2.3334	3.6184	1.8348		4.1682	3.6184
H10	2.5334	2.2336	3.2462	1.0856	2.2336	3.6184	2.3334	3.6184	4.1682		1.8348
H11	3.2462	2.2336	2.5334	1.0856	2.2336	4.1682	3.6184	2.3334	3.6184	1.8348

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.368	C1	C2	C4	95.368
C1	C2	C5	58.631	C1	C5	C2	58.631
C1	C5	C3	95.368	C1	C5	C4	95.368
C2	C1	C5	62.738	C2	C1	H6	117.164
C2	C1	H7	117.164	C2	C3	C5	62.738
C2	C3	H8	117.164	C2	C3	H9	117.164
C2	C4	C5	62.738	C2	C4	H10	117.164
C2	C4	H11	117.164	C3	C2	C4	95.368
C3	C2	C5	58.631	C3	C5	C4	95.368
C4	C2	C5	58.631	C5	C1	H6	117.164
C5	C1	H7	117.164	C5	C3	H8	117.164
C5	C3	H9	117.164	C5	C4	H10	117.164
C5	C4	H11	117.164	H6	C1	H7	115.353
H8	C3	H9	115.353	H10	C4	H11	115.353

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: TPSSh/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	-0.190
2	C	-0.102
3	C	-0.190
4	C	-0.190
5	C	-0.102
6	H	0.129
7	H	0.129
8	H	0.129
9	H	0.129
10	H	0.129
11	H	0.129

<r²>	82.916
(<r²>)^1/2	9.106

All results from a given calculation for C5H6 (Propellane)

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

States and conformations

All results from a given calculation for C₅H₆ (Propellane)