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	hartrees
Energy at 0K	-194.070610
Energy at 298.15K	-194.077033
HF Energy	-194.070610
Nuclear repulsion energy	163.774644

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3135	3027	0.00
2	A₁'	1545	1492	0.00
3	A₁'	1151	1112	0.00
4	A₁'	914	882	0.00
5	A₁"	925	893	0.00
6	A₂'	3214	3103	0.00
7	A₂'	971	937	0.00
8	A₂"	1122	1084	27.93
9	A₂"	599	579	132.72
10	E'	3217	3106	11.02
10	E'	3217	3106	11.02
11	E'	3130	3022	23.82
11	E'	3130	3022	23.82
12	E'	1497	1445	2.71
12	E'	1497	1445	2.71
13	E'	1222	1180	0.77
13	E'	1222	1180	0.77
14	E'	1101	1063	1.38
14	E'	1101	1063	1.38
15	E'	539	520	0.13
15	E'	539	520	0.13
16	E"	1156	1116	0.00
16	E"	1156	1116	0.00
17	E"	1081	1043	0.00
17	E"	1081	1043	0.00
18	E"	711	686	0.00
18	E"	711	686	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.298	0.000
C2	0.000	0.000	0.785
C3	1.124	-0.649	0.000
C4	-1.124	-0.649	0.000
C5	0.000	0.000	-0.785
H6	0.914	1.879	0.000
H7	-0.914	1.879	0.000
H8	1.170	-1.731	0.000
H9	2.084	-0.147	0.000
H10	-2.084	-0.147	0.000
H11	-1.170	-1.731	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5165	2.2479	2.2479	1.5165	1.0834	1.0834	3.2472	2.5364	2.5364	3.2472
C2	1.5165		1.5165	1.5165	1.5691	2.2319	2.2319	2.2319	2.2319	2.2319	2.2319
C3	2.2479	1.5165		2.2479	1.5165	2.5364	3.2472	1.0834	1.0834	3.2472	2.5364
C4	2.2479	1.5165	2.2479		1.5165	3.2472	2.5364	2.5364	3.2472	1.0834	1.0834
C5	1.5165	1.5691	1.5165	1.5165		2.2319	2.2319	2.2319	2.2319	2.2319	2.2319
H6	1.0834	2.2319	2.5364	3.2472	2.2319		1.8289	3.6191	2.3397	3.6191	4.1686
H7	1.0834	2.2319	3.2472	2.5364	2.2319	1.8289		4.1686	3.6191	2.3397	3.6191
H8	3.2472	2.2319	1.0834	2.5364	2.2319	3.6191	4.1686		1.8289	3.6191	2.3397
H9	2.5364	2.2319	1.0834	3.2472	2.2319	2.3397	3.6191	1.8289		4.1686	3.6191
H10	2.5364	2.2319	3.2472	1.0834	2.2319	3.6191	2.3397	3.6191	4.1686		1.8289
H11	3.2472	2.2319	2.5364	1.0834	2.2319	4.1686	3.6191	2.3397	3.6191	1.8289

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.655	C1	C2	C4	95.655
C1	C2	C5	58.846	C1	C5	C2	58.846
C1	C5	C3	95.655	C1	C5	C4	95.655
C2	C1	C5	62.308	C2	C1	H6	117.318
C2	C1	H7	117.318	C2	C3	C5	62.308
C2	C3	H8	117.318	C2	C3	H9	117.318
C2	C4	C5	62.308	C2	C4	H10	117.318
C2	C4	H11	117.318	C3	C2	C4	95.655
C3	C2	C5	58.846	C3	C5	C4	95.655
C4	C2	C5	58.846	C5	C1	H6	117.318
C5	C1	H7	117.318	C5	C3	H8	117.318
C5	C3	H9	117.318	C5	C4	H10	117.318
C5	C4	H11	117.318	H6	C1	H7	115.140
H8	C3	H9	115.140	H10	C4	H11	115.140

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: B3LYP/TZVP

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	-0.494
2	C	0.311
3	C	-0.494
4	C	-0.494
5	C	0.311
6	H	0.143
7	H	0.143
8	H	0.143
9	H	0.143
10	H	0.143
11	H	0.143

<r²>	83.136
(<r²>)^1/2	9.118

All results from a given calculation for C5H6 (Propellane)

using model chemistry: B3LYP/TZVP

States and conformations

All results from a given calculation for C₅H₆ (Propellane)