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	hartrees
Energy at 0K	-194.047835
Energy at 298.15K	-194.054246
HF Energy	-194.047835
Nuclear repulsion energy	163.444668

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3130	3024	0.00
2	A₁'	1552	1500	0.00
3	A₁'	1154	1115	0.00
4	A₁'	914	883	0.00
5	A₁"	923	892	0.00
6	A₂'	3206	3098	0.00
7	A₂'	975	942	0.00
8	A₂"	1121	1083	28.10
9	A₂"	607	586	127.19
10	E'	3209	3101	18.16
10	E'	3209	3101	18.16
11	E'	3123	3018	30.33
11	E'	3123	3018	30.33
12	E'	1505	1454	2.53
12	E'	1505	1454	2.53
13	E'	1226	1184	1.00
13	E'	1226	1184	1.00
14	E'	1105	1068	1.50
14	E'	1105	1068	1.50
15	E'	536	518	0.15
15	E'	536	518	0.15
16	E"	1158	1119	0.00
16	E"	1158	1119	0.00
17	E"	1077	1040	0.00
17	E"	1077	1040	0.00
18	E"	714	690	0.00
18	E"	714	690	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.298	0.000
C2	0.000	0.000	0.789
C3	1.124	-0.649	0.000
C4	-1.124	-0.649	0.000
C5	0.000	0.000	-0.789
H6	0.914	1.884	0.000
H7	-0.914	1.884	0.000
H8	1.174	-1.733	0.000
H9	2.088	-0.150	0.000
H10	-2.088	-0.150	0.000
H11	-1.174	-1.733	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5194	2.2488	2.2488	1.5194	1.0853	1.0853	3.2512	2.5417	2.5417	3.2512
C2	1.5194		1.5194	1.5194	1.5785	2.2376	2.2376	2.2376	2.2376	2.2376	2.2376
C3	2.2488	1.5194		2.2488	1.5194	2.5417	3.2512	1.0853	1.0853	3.2512	2.5417
C4	2.2488	1.5194	2.2488		1.5194	3.2512	2.5417	2.5417	3.2512	1.0853	1.0853
C5	1.5194	1.5785	1.5194	1.5194		2.2376	2.2376	2.2376	2.2376	2.2376	2.2376
H6	1.0853	2.2376	2.5417	3.2512	2.2376		1.8277	3.6265	2.3489	3.6265	4.1767
H7	1.0853	2.2376	3.2512	2.5417	2.2376	1.8277		4.1767	3.6265	2.3489	3.6265
H8	3.2512	2.2376	1.0853	2.5417	2.2376	3.6265	4.1767		1.8277	3.6265	2.3489
H9	2.5417	2.2376	1.0853	3.2512	2.2376	2.3489	3.6265	1.8277		4.1767	3.6265
H10	2.5417	2.2376	3.2512	1.0853	2.2376	3.6265	2.3489	3.6265	4.1767		1.8277
H11	3.2512	2.2376	2.5417	1.0853	2.2376	4.1767	3.6265	2.3489	3.6265	1.8277

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.467	C1	C2	C4	95.467
C1	C2	C5	58.705	C1	C5	C2	58.705
C1	C5	C3	95.467	C1	C5	C4	95.467
C2	C1	C5	62.590	C2	C1	H6	117.446
C2	C1	H7	117.446	C2	C3	C5	62.590
C2	C3	H8	117.446	C2	C3	H9	117.446
C2	C4	C5	62.590	C2	C4	H10	117.446
C2	C4	H11	117.446	C3	C2	C4	95.467
C3	C2	C5	58.705	C3	C5	C4	95.467
C4	C2	C5	58.705	C5	C1	H6	117.446
C5	C1	H7	117.446	C5	C3	H8	117.446
C5	C3	H9	117.446	C5	C4	H10	117.446
C5	C4	H11	117.446	H6	C1	H7	114.715
H8	C3	H9	114.715	H10	C4	H11	114.715

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: B3LYPultrafine/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	-0.468
2	C	0.050
3	C	-0.468
4	C	-0.468
5	C	0.050
6	H	0.218
7	H	0.218
8	H	0.218
9	H	0.218
10	H	0.218
11	H	0.218

<r²>	83.300
(<r²>)^1/2	9.127

All results from a given calculation for C5H6 (Propellane)

using model chemistry: B3LYPultrafine/6-311G*

States and conformations

All results from a given calculation for C₅H₆ (Propellane)