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	hartrees
Energy at 0K	-194.082034
Energy at 298.15K	-194.088450
HF Energy	-194.082034
Nuclear repulsion energy	163.922256

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3134	3016	0.00
2	A₁'	1544	1487	0.00
3	A₁'	1155	1112	0.00
4	A₁'	918	884	0.00
5	A₁"	921	887	0.00
6	A₂'	3213	3093	0.00
7	A₂'	970	934	0.00
8	A₂"	1121	1079	24.46
9	A₂"	603	580	129.42
10	E'	3215	3095	10.42
10	E'	3215	3095	10.42
11	E'	3129	3012	23.42
11	E'	3129	3012	23.41
12	E'	1496	1440	2.86
12	E'	1496	1440	2.86
13	E'	1224	1178	1.15
13	E'	1224	1178	1.15
14	E'	1102	1061	1.19
14	E'	1102	1061	1.19
15	E'	537	517	0.15
15	E'	537	517	0.15
16	E"	1153	1110	0.00
16	E"	1153	1110	0.00
17	E"	1080	1040	0.00
17	E"	1080	1040	0.00
18	E"	714	687	0.00
18	E"	714	687	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.298	0.000
C2	0.000	0.000	0.777
C3	1.124	-0.649	0.000
C4	-1.124	-0.649	0.000
C5	0.000	0.000	-0.777
H6	0.912	1.880	0.000
H7	-0.912	1.880	0.000
H8	1.172	-1.730	0.000
H9	2.084	-0.150	0.000
H10	-2.084	-0.150	0.000
H11	-1.172	-1.730	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5123	2.2474	2.2474	1.5123	1.0823	1.0823	3.2465	2.5376	2.5376	3.2465
C2	1.5123		1.5123	1.5123	1.5536	2.2294	2.2294	2.2294	2.2294	2.2294	2.2294
C3	2.2474	1.5123		2.2474	1.5123	2.5376	3.2465	1.0823	1.0823	3.2465	2.5376
C4	2.2474	1.5123	2.2474		1.5123	3.2465	2.5376	2.5376	3.2465	1.0823	1.0823
C5	1.5123	1.5536	1.5123	1.5123		2.2294	2.2294	2.2294	2.2294	2.2294	2.2294
H6	1.0823	2.2294	2.5376	3.2465	2.2294		1.8243	3.6194	2.3442	3.6194	4.1685
H7	1.0823	2.2294	3.2465	2.5376	2.2294	1.8243		4.1685	3.6194	2.3442	3.6194
H8	3.2465	2.2294	1.0823	2.5376	2.2294	3.6194	4.1685		1.8243	3.6194	2.3442
H9	2.5376	2.2294	1.0823	3.2465	2.2294	2.3442	3.6194	1.8243		4.1685	3.6194
H10	2.5376	2.2294	3.2465	1.0823	2.2294	3.6194	2.3442	3.6194	4.1685		1.8243
H11	3.2465	2.2294	2.5376	1.0823	2.2294	4.1685	3.6194	2.3442	3.6194	1.8243

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.983	C1	C2	C4	95.983
C1	C2	C5	59.092	C1	C5	C2	59.092
C1	C5	C3	95.983	C1	C5	C4	95.983
C2	C1	C5	61.816	C2	C1	H6	117.503
C2	C1	H7	117.503	C2	C3	C5	61.816
C2	C3	H8	117.503	C2	C3	H9	117.503
C2	C4	C5	61.816	C2	C4	H10	117.503
C2	C4	H11	117.503	C3	C2	C4	95.983
C3	C2	C5	59.092	C3	C5	C4	95.983
C4	C2	C5	59.092	C5	C1	H6	117.503
C5	C1	H7	117.503	C5	C3	H8	117.503
C5	C3	H9	117.503	C5	C4	H10	117.503
C5	C4	H11	117.503	H6	C1	H7	114.874
H8	C3	H9	114.874	H10	C4	H11	114.874

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: B3LYP/Def2TZVPP

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	-0.164
2	C	0.031
3	C	-0.164
4	C	-0.164
5	C	0.031
6	H	0.072
7	H	0.072
8	H	0.072
9	H	0.072
10	H	0.072
11	H	0.072

<r²>	83.035
(<r²>)^1/2	9.112

All results from a given calculation for C5H6 (Propellane)

using model chemistry: B3LYP/Def2TZVPP

States and conformations

All results from a given calculation for C₅H₆ (Propellane)