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	hartrees
Energy at 0K	-192.753661
Energy at 298.15K	-192.760319
HF Energy	-192.753661
Nuclear repulsion energy	165.229261

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3281	2981	0.00
2	A₁'	1668	1516	0.00
3	A₁'	1242	1128	0.00
4	A₁'	1001	909	0.00
5	A₁"	992	902	0.00
6	A₂'	3354	3047	0.00
7	A₂'	1039	944	0.00
8	A₂"	1233	1120	15.48
9	A₂"	606	551	203.29
10	E'	3359	3052	13.23
10	E'	3359	3052	13.23
11	E'	3273	2974	28.90
11	E'	3273	2974	28.90
12	E'	1622	1474	1.33
12	E'	1622	1474	1.33
13	E'	1337	1215	2.42
13	E'	1337	1215	2.42
14	E'	1188	1079	2.33
14	E'	1188	1079	2.33
15	E'	570	518	0.20
15	E'	570	518	0.20
16	E"	1256	1142	0.00
16	E"	1256	1142	0.00
17	E"	1186	1078	0.00
17	E"	1186	1078	0.00
18	E"	760	690	0.00
18	E"	760	690	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.290	0.000
C2	0.000	0.000	0.771
C3	1.117	-0.645	0.000
C4	-1.117	-0.645	0.000
C5	0.000	0.000	-0.771
H6	0.905	1.868	0.000
H7	-0.905	1.868	0.000
H8	1.165	-1.718	0.000
H9	2.070	-0.150	0.000
H10	-2.070	-0.150	0.000
H11	-1.165	-1.718	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5028	2.2347	2.2347	1.5028	1.0737	1.0737	3.2257	2.5219	2.5219	3.2257
C2	1.5028		1.5028	1.5028	1.5412	2.2140	2.2140	2.2140	2.2140	2.2140	2.2140
C3	2.2347	1.5028		2.2347	1.5028	2.5219	3.2257	1.0737	1.0737	3.2258	2.5219
C4	2.2347	1.5028	2.2347		1.5028	3.2257	2.5219	2.5219	3.2258	1.0737	1.0737
C5	1.5028	1.5412	1.5028	1.5028		2.2140	2.2140	2.2140	2.2140	2.2140	2.2140
H6	1.0737	2.2140	2.5219	3.2257	2.2140		1.8102	3.5951	2.3302	3.5951	4.1404
H7	1.0737	2.2140	3.2257	2.5219	2.2140	1.8102		4.1404	3.5951	2.3302	3.5951
H8	3.2257	2.2140	1.0737	2.5219	2.2140	3.5951	4.1404		1.8102	3.5951	2.3302
H9	2.5219	2.2140	1.0737	3.2258	2.2140	2.3302	3.5951	1.8102		4.1404	3.5951
H10	2.5219	2.2140	3.2258	1.0737	2.2140	3.5951	2.3302	3.5951	4.1404		1.8102
H11	3.2257	2.2140	2.5219	1.0737	2.2140	4.1404	3.5951	2.3302	3.5951	1.8102

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	96.063	C1	C2	C4	96.063
C1	C2	C5	59.152	C1	C5	C2	59.152
C1	C5	C3	96.063	C1	C5	C4	96.063
C2	C1	C5	61.695	C2	C1	H6	117.509
C2	C1	H7	117.509	C2	C3	C5	61.695
C2	C3	H8	117.509	C2	C3	H9	117.509
C2	C4	C5	61.695	C2	C4	H10	117.509
C2	C4	H11	117.509	C3	C2	C4	96.063
C3	C2	C5	59.152	C3	C5	C4	96.063
C4	C2	C5	59.152	C5	C1	H6	117.509
C5	C1	H7	117.509	C5	C3	H8	117.509
C5	C3	H9	117.509	C5	C4	H10	117.509
C5	C4	H11	117.509	H6	C1	H7	114.905
H8	C3	H9	114.905	H10	C4	H11	114.905

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: HF/6-311+G(3df,2p)

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	-0.332
2	C	0.074
3	C	-0.332
4	C	-0.332
5	C	0.074
6	H	0.141
7	H	0.141
8	H	0.141
9	H	0.141
10	H	0.141
11	H	0.141

<r²>	82.127
(<r²>)^1/2	9.062

All results from a given calculation for C5H6 (Propellane)

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₅H₆ (Propellane)