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	hartrees
Energy at 0K	-194.008988
Energy at 298.15K	-194.015417
HF Energy	-194.008988
Nuclear repulsion energy	163.444786

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3150	3025	0.00
2	A₁'	1569	1507	0.00
3	A₁'	1160	1114	0.00
4	A₁'	913	877	0.00
5	A₁"	924	888	0.00
6	A₂'	3225	3097	0.00
7	A₂'	982	943	0.00
8	A₂"	1136	1091	18.25
9	A₂"	620	595	117.50
10	E'	3228	3100	14.78
10	E'	3228	3100	14.78
11	E'	3145	3020	25.32
11	E'	3145	3020	25.32
12	E'	1521	1460	1.14
12	E'	1521	1460	1.14
13	E'	1238	1189	0.72
13	E'	1238	1189	0.72
14	E'	1114	1069	1.17
14	E'	1114	1069	1.17
15	E'	541	520	0.28
15	E'	541	520	0.28
16	E"	1167	1121	0.00
16	E"	1167	1121	0.00
17	E"	1087	1044	0.00
17	E"	1087	1044	0.00
18	E"	732	703	0.00
18	E"	732	703	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.297	0.000
C2	0.000	0.000	0.790
C3	1.123	-0.649	0.000
C4	-1.123	-0.649	0.000
C5	0.000	0.000	-0.790
H6	0.916	1.884	0.000
H7	-0.916	1.884	0.000
H8	1.174	-1.735	0.000
H9	2.090	-0.149	0.000
H10	-2.090	-0.149	0.000
H11	-1.174	-1.735	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5187	2.2467	2.2467	1.5187	1.0879	1.0879	3.2517	2.5414	2.5414	3.2517
C2	1.5187		1.5187	1.5187	1.5795	2.2390	2.2390	2.2390	2.2390	2.2390	2.2390
C3	2.2467	1.5187		2.2467	1.5187	2.5414	3.2517	1.0879	1.0879	3.2517	2.5414
C4	2.2467	1.5187	2.2467		1.5187	3.2517	2.5414	2.5414	3.2517	1.0879	1.0879
C5	1.5187	1.5795	1.5187	1.5187		2.2390	2.2390	2.2390	2.2390	2.2390	2.2390
H6	1.0879	2.2390	2.5414	3.2517	2.2390		1.8315	3.6288	2.3480	3.6288	4.1796
H7	1.0879	2.2390	3.2517	2.5414	2.2390	1.8315		4.1796	3.6288	2.3480	3.6288
H8	3.2517	2.2390	1.0879	2.5414	2.2390	3.6288	4.1796		1.8315	3.6288	2.3480
H9	2.5414	2.2390	1.0879	3.2517	2.2390	2.3480	3.6288	1.8315		4.1796	3.6288
H10	2.5414	2.2390	3.2517	1.0879	2.2390	3.6288	2.3480	3.6288	4.1796		1.8315
H11	3.2517	2.2390	2.5414	1.0879	2.2390	4.1796	3.6288	2.3480	3.6288	1.8315

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.413	C1	C2	C4	95.413
C1	C2	C5	58.665	C1	C5	C2	58.665
C1	C5	C3	95.413	C1	C5	C4	95.413
C2	C1	C5	62.671	C2	C1	H6	117.455
C2	C1	H7	117.455	C2	C3	C5	62.671
C2	C3	H8	117.455	C2	C3	H9	117.455
C2	C4	C5	62.671	C2	C4	H10	117.455
C2	C4	H11	117.455	C3	C2	C4	95.413
C3	C2	C5	58.665	C3	C5	C4	95.413
C4	C2	C5	58.665	C5	C1	H6	117.455
C5	C1	H7	117.455	C5	C3	H8	117.455
C5	C3	H9	117.455	C5	C4	H10	117.455
C5	C4	H11	117.455	H6	C1	H7	114.661
H8	C3	H9	114.661	H10	C4	H11	114.661

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: B3LYP/6-31G*

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	-0.365
2	C	0.072
3	C	-0.365
4	C	-0.365
5	C	0.072
6	H	0.159
7	H	0.159
8	H	0.159
9	H	0.159
10	H	0.159
11	H	0.159

<r²>	82.902
(<r²>)^1/2	9.105

All results from a given calculation for C5H6 (Propellane)

using model chemistry: B3LYP/6-31G*

States and conformations

All results from a given calculation for C₅H₆ (Propellane)