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	hartrees
Energy at 0K	-192.619267
Energy at 298.15K	-192.625556
HF Energy	-192.456488
Nuclear repulsion energy	160.211979

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3187	3187	0.00
2	A₁'	1577	1577	0.00
3	A₁'	1032	1032	0.00
4	A₁'	932	932	0.00
5	A₁"	960	960	0.00
6	A₂'	3273	3273	0.00
7	A₂'	958	958	0.00
8	A₂"	1172	1172	58.69
9	A₂"	504	504	71.65
10	E'	3278	3278	6.33
10	E'	3278	3278	6.33
11	E'	3182	3182	12.16
11	E'	3182	3182	12.17
12	E'	1532	1532	5.32
12	E'	1532	1532	5.31
13	E'	1173	1173	0.00
13	E'	1173	1173	0.00
14	E'	1054	1054	1.20
14	E'	1054	1054	1.20
15	E'	548	548	0.14
15	E'	548	548	0.14
16	E"	1168	1168	0.00
16	E"	1168	1168	0.00
17	E"	1130	1130	0.00
17	E"	1130	1130	0.00
18	E"	657	657	0.00
18	E"	657	657	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.311	0.000
C2	0.000	0.000	0.846
C3	1.135	-0.656	0.000
C4	-1.135	-0.656	0.000
C5	0.000	0.000	-0.846
H6	0.918	1.886	0.000
H7	-0.918	1.886	0.000
H8	1.174	-1.738	0.000
H9	2.092	-0.148	0.000
H10	-2.092	-0.148	0.000
H11	-1.174	-1.738	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5603	2.2710	2.2710	1.5603	1.0832	1.0832	3.2675	2.5507	2.5507	3.2675
C2	1.5603		1.5603	1.5603	1.6915	2.2616	2.2616	2.2616	2.2616	2.2616	2.2616
C3	2.2710	1.5603		2.2710	1.5603	2.5507	3.2675	1.0832	1.0832	3.2675	2.5507
C4	2.2710	1.5603	2.2710		1.5603	3.2675	2.5507	2.5507	3.2675	1.0832	1.0832
C5	1.5603	1.6915	1.5603	1.5603		2.2616	2.2616	2.2616	2.2616	2.2616	2.2616
H6	1.0832	2.2616	2.5507	3.2675	2.2616		1.8364	3.6330	2.3483	3.6330	4.1846
H7	1.0832	2.2616	3.2675	2.5507	2.2616	1.8364		4.1846	3.6330	2.3483	3.6330
H8	3.2675	2.2616	1.0832	2.5507	2.2616	3.6330	4.1846		1.8364	3.6330	2.3483
H9	2.5507	2.2616	1.0832	3.2675	2.2616	2.3483	3.6330	1.8364		4.1846	3.6330
H10	2.5507	2.2616	3.2675	1.0832	2.2616	3.6330	2.3483	3.6330	4.1846		1.8364
H11	3.2675	2.2616	2.5507	1.0832	2.2616	4.1846	3.6330	2.3483	3.6330	1.8364

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	93.396	C1	C2	C4	93.396
C1	C2	C5	57.175	C1	C5	C2	57.175
C1	C5	C3	93.396	C1	C5	C4	93.396
C2	C1	C5	65.649	C2	C1	H6	116.478
C2	C1	H7	116.478	C2	C3	C5	65.649
C2	C3	H8	116.478	C2	C3	H9	116.478
C2	C4	C5	65.649	C2	C4	H10	116.478
C2	C4	H11	116.478	C3	C2	C4	93.396
C3	C2	C5	57.175	C3	C5	C4	93.396
C4	C2	C5	57.175	C5	C1	H6	116.478
C5	C1	H7	116.478	C5	C3	H8	116.478
C5	C3	H9	116.478	C5	C4	H10	116.478
C5	C4	H11	116.478	H6	C1	H7	115.912
H8	C3	H9	115.912	H10	C4	H11	115.912

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: B2PLYP/3-21G*

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	-0.345
2	C	-0.135
3	C	-0.345
4	C	-0.345
5	C	-0.135
6	H	0.217
7	H	0.217
8	H	0.217
9	H	0.217
10	H	0.217
11	H	0.217

<r²>	85.372
(<r²>)^1/2	9.240

All results from a given calculation for C5H6 (Propellane)

using model chemistry: B2PLYP/3-21G*

States and conformations

All results from a given calculation for C₅H₆ (Propellane)