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	hartrees
Energy at 0K	-193.881564
Energy at 298.15K	-193.887964
HF Energy	-193.881564
Nuclear repulsion energy	163.219943

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3093	3032	0.00
2	A₁'	1543	1513	0.00
3	A₁'	1145	1123	0.00
4	A₁'	912	894	0.00
5	A₁"	900	882	0.00
6	A₂'	3170	3108	0.00
7	A₂'	967	948	0.00
8	A₂"	1101	1080	20.64
9	A₂"	633	620	106.36
10	E'	3173	3110	19.46
10	E'	3173	3110	19.44
11	E'	3088	3028	33.48
11	E'	3088	3028	33.50
12	E'	1492	1463	0.91
12	E'	1492	1463	0.92
13	E'	1223	1199	0.66
13	E'	1223	1199	0.65
14	E'	1101	1080	0.97
14	E'	1101	1080	0.97
15	E'	537	526	0.27
15	E'	537	526	0.27
16	E"	1148	1125	0.00
16	E"	1148	1125	0.00
17	E"	1051	1030	0.00
17	E"	1051	1030	0.00
18	E"	741	726	0.00
18	E"	741	726	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.299	0.000
C2	0.000	0.000	0.789
C3	1.125	-0.650	0.000
C4	-1.125	-0.650	0.000
C5	0.000	0.000	-0.789
H6	0.920	1.887	0.000
H7	-0.920	1.887	0.000
H8	1.174	-1.741	0.000
H9	2.095	-0.147	0.000
H10	-2.095	-0.147	0.000
H11	-1.174	-1.741	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5201	2.2507	2.2507	1.5201	1.0920	1.0920	3.2589	2.5452	2.5452	3.2589
C2	1.5201		1.5201	1.5201	1.5774	2.2429	2.2429	2.2429	2.2429	2.2429	2.2429
C3	2.2507	1.5201		2.2507	1.5201	2.5452	3.2589	1.0920	1.0920	3.2589	2.5452
C4	2.2507	1.5201	2.2507		1.5201	3.2589	2.5452	2.5452	3.2589	1.0920	1.0920
C5	1.5201	1.5774	1.5201	1.5201		2.2429	2.2429	2.2429	2.2429	2.2429	2.2429
H6	1.0920	2.2429	2.5452	3.2589	2.2429		1.8405	3.6367	2.3485	3.6367	4.1891
H7	1.0920	2.2429	3.2589	2.5452	2.2429	1.8405		4.1891	3.6367	2.3485	3.6367
H8	3.2589	2.2429	1.0920	2.5452	2.2429	3.6367	4.1891		1.8405	3.6367	2.3485
H9	2.5452	2.2429	1.0920	3.2589	2.2429	2.3485	3.6367	1.8405		4.1891	3.6367
H10	2.5452	2.2429	3.2589	1.0920	2.2429	3.6367	2.3485	3.6367	4.1891		1.8405
H11	3.2589	2.2429	2.5452	1.0920	2.2429	4.1891	3.6367	2.3485	3.6367	1.8405

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.519	C1	C2	C4	95.519
C1	C2	C5	58.744	C1	C5	C2	58.744
C1	C5	C3	95.519	C1	C5	C4	95.519
C2	C1	C5	62.512	C2	C1	H6	117.398
C2	C1	H7	117.398	C2	C3	C5	62.512
C2	C3	H8	117.398	C2	C3	H9	117.398
C2	C4	C5	62.512	C2	C4	H10	117.398
C2	C4	H11	117.398	C3	C2	C4	95.519
C3	C2	C5	58.744	C3	C5	C4	95.519
C4	C2	C5	58.744	C5	C1	H6	117.398
C5	C1	H7	117.398	C5	C3	H8	117.398
C5	C3	H9	117.398	C5	C4	H10	117.398
C5	C4	H11	117.398	H6	C1	H7	114.863
H8	C3	H9	114.863	H10	C4	H11	114.863

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: B97D3/6-31G*

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	-0.370
2	C	0.065
3	C	-0.370
4	C	-0.370
5	C	0.065
6	H	0.163
7	H	0.163
8	H	0.163
9	H	0.163
10	H	0.163
11	H	0.163

<r²>	83.031
(<r²>)^1/2	9.112

All results from a given calculation for C5H6 (Propellane)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for C₅H₆ (Propellane)