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	hartrees
Energy at 0K	-193.815675
Energy at 298.15K	-193.822011
HF Energy	-193.815675
Nuclear repulsion energy	163.099968

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3064	3030	0.00
2	A₁'	1488	1471	0.00
3	A₁'	1137	1124	0.00
4	A₁'	899	889	0.00
5	A₁"	890	880	0.00
6	A₂'	3147	3111	0.00
7	A₂'	935	924	0.00
8	A₂"	1075	1063	30.93
9	A₂"	615	608	116.16
10	E'	3150	3114	10.42
10	E'	3150	3114	10.43
11	E'	3060	3025	23.20
11	E'	3060	3025	23.20
12	E'	1439	1422	3.57
12	E'	1439	1422	3.57
13	E'	1187	1173	0.91
13	E'	1187	1173	0.91
14	E'	1074	1061	1.04
14	E'	1074	1061	1.04
15	E'	516	510	0.10
15	E'	516	510	0.10
16	E"	1121	1109	0.00
16	E"	1121	1109	0.00
17	E"	1033	1021	0.00
17	E"	1033	1021	0.00
18	E"	717	709	0.00
18	E"	717	709	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.300	0.000
C2	0.000	0.000	0.790
C3	1.126	-0.650	0.000
C4	-1.126	-0.650	0.000
C5	0.000	0.000	-0.790
H6	0.923	1.885	0.000
H7	-0.923	1.885	0.000
H8	1.171	-1.741	0.000
H9	2.093	-0.143	0.000
H10	-2.093	-0.143	0.000
H11	-1.171	-1.741	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5218	2.2524	2.2524	1.5218	1.0921	1.0921	3.2594	2.5430	2.5430	3.2594
C2	1.5218		1.5218	1.5218	1.5807	2.2423	2.2423	2.2423	2.2423	2.2423	2.2423
C3	2.2524	1.5218		2.2524	1.5218	2.5430	3.2594	1.0921	1.0921	3.2594	2.5430
C4	2.2524	1.5218	2.2524		1.5218	3.2594	2.5430	2.5430	3.2594	1.0921	1.0921
C5	1.5218	1.5807	1.5218	1.5218		2.2423	2.2423	2.2423	2.2423	2.2423	2.2423
H6	1.0921	2.2423	2.5430	3.2594	2.2423		1.8454	3.6345	2.3415	3.6345	4.1869
H7	1.0921	2.2423	3.2594	2.5430	2.2423	1.8454		4.1869	3.6345	2.3415	3.6345
H8	3.2594	2.2423	1.0921	2.5430	2.2423	3.6345	4.1869		1.8454	3.6345	2.3415
H9	2.5430	2.2423	1.0921	3.2594	2.2423	2.3415	3.6345	1.8454		4.1869	3.6345
H10	2.5430	2.2423	3.2594	1.0921	2.2423	3.6345	2.3415	3.6345	4.1869		1.8454
H11	3.2594	2.2423	2.5430	1.0921	2.2423	4.1869	3.6345	2.3415	3.6345	1.8454

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.475	C1	C2	C4	95.475
C1	C2	C5	58.711	C1	C5	C2	58.711
C1	C5	C3	95.475	C1	C5	C4	95.475
C2	C1	C5	62.578	C2	C1	H6	117.201
C2	C1	H7	117.201	C2	C3	C5	62.578
C2	C3	H8	117.201	C2	C3	H9	117.201
C2	C4	C5	62.578	C2	C4	H10	117.201
C2	C4	H11	117.201	C3	C2	C4	95.475
C3	C2	C5	58.711	C3	C5	C4	95.475
C4	C2	C5	58.711	C5	C1	H6	117.201
C5	C1	H7	117.201	C5	C3	H8	117.201
C5	C3	H9	117.201	C5	C4	H10	117.201
C5	C4	H11	117.201	H6	C1	H7	115.325
H8	C3	H9	115.325	H10	C4	H11	115.325

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: PBEPBEultrafine/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	-0.512
2	C	0.329
3	C	-0.512
4	C	-0.512
5	C	0.329
6	H	0.146
7	H	0.146
8	H	0.146
9	H	0.146
10	H	0.146
11	H	0.146

<r²>	83.582
(<r²>)^1/2	9.142

All results from a given calculation for C5H6 (Propellane)

using model chemistry: PBEPBEultrafine/TZVP

States and conformations

All results from a given calculation for C₅H₆ (Propellane)