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	hartrees
Energy at 0K	-194.047868
Energy at 298.15K	-194.054285
HF Energy	-194.047868
Nuclear repulsion energy	163.447066

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3131	3025	0.00
2	A₁'	1554	1502	0.00
3	A₁'	1154	1115	0.00
4	A₁'	913	882	0.00
5	A₁"	925	894	0.00
6	A₂'	3208	3099	0.00
7	A₂'	975	942	0.00
8	A₂"	1122	1084	28.19
9	A₂"	607	586	127.15
10	E'	3211	3103	17.99
10	E'	3211	3103	17.99
11	E'	3125	3020	30.49
11	E'	3125	3020	30.48
12	E'	1506	1455	2.52
12	E'	1506	1455	2.52
13	E'	1227	1186	1.00
13	E'	1227	1186	1.00
14	E'	1105	1068	1.50
14	E'	1105	1068	1.50
15	E'	539	521	0.16
15	E'	539	521	0.16
16	E"	1159	1120	0.00
16	E"	1159	1120	0.00
17	E"	1078	1042	0.00
17	E"	1078	1042	0.00
18	E"	715	691	0.00
18	E"	715	691	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	2.2489	2.2489	1.5194	1.0853	1.0853	3.2512	2.5415	2.5415	3.2512
C2	1.5194		1.5194	1.5194	1.5784	2.2375	2.2375	2.2375	2.2375	2.2375	2.2375
C3	2.2489	1.5194		2.2489	1.5194	2.5415	3.2512	1.0853	1.0853	3.2512	2.5415
C4	2.2489	1.5194	2.2489		1.5194	3.2512	2.5415	2.5415	3.2512	1.0853	1.0853
C5	1.5194	1.5784	1.5194	1.5194		2.2375	2.2375	2.2375	2.2375	2.2375	2.2375
H6	1.0853	2.2375	2.5415	3.2512	2.2375		1.8280	3.6263	2.3485	3.6263	4.1765
H7	1.0853	2.2375	3.2512	2.5415	2.2375	1.8280		4.1765	3.6263	2.3485	3.6263
H8	3.2512	2.2375	1.0853	2.5415	2.2375	3.6263	4.1765		1.8280	3.6263	2.3485
H9	2.5415	2.2375	1.0853	3.2512	2.2375	2.3485	3.6263	1.8280		4.1765	3.6263
H10	2.5415	2.2375	3.2512	1.0853	2.2375	3.6263	2.3485	3.6263	4.1765		1.8280
H11	3.2512	2.2375	2.5415	1.0853	2.2375	4.1765	3.6263	2.3485	3.6263	1.8280

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.469	C1	C2	C4	95.469
C1	C2	C5	58.707	C1	C5	C2	58.707
C1	C5	C3	95.469	C1	C5	C4	95.469
C2	C1	C5	62.586	C2	C1	H6	117.438
C2	C1	H7	117.438	C2	C3	C5	62.586
C2	C3	H8	117.438	C2	C3	H9	117.438
C2	C4	C5	62.586	C2	C4	H10	117.438
C2	C4	H11	117.438	C3	C2	C4	95.469
C3	C2	C5	58.707	C3	C5	C4	95.469
C4	C2	C5	58.707	C5	C1	H6	117.438
C5	C1	H7	117.438	C5	C3	H8	117.438
C5	C3	H9	117.438	C5	C4	H10	117.438
C5	C4	H11	117.438	H6	C1	H7	114.737
H8	C3	H9	114.737	H10	C4	H11	114.737

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: B3LYP/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>	83.298
(<r²>)^1/2	9.127

All results from a given calculation for C5H6 (Propellane)

using model chemistry: B3LYP/6-311G*

States and conformations

All results from a given calculation for C₅H₆ (Propellane)