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	hartrees
Energy at 0K	-192.670701
Energy at 298.15K	-192.676929
HF Energy	-192.670701
Nuclear repulsion energy	159.800433

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3092	3064	0.00
2	A₁'	1512	1498	0.00
3	A₁'	1041	1032	0.00
4	A₁'	914	905	0.00
5	A₁"	916	908	0.00
6	A₂'	3182	3153	0.00
7	A₂'	915	907	0.00
8	A₂"	1106	1096	64.75
9	A₂"	512	508	70.61
10	E'	3186	3157	5.98
10	E'	3186	3157	5.98
11	E'	3089	3061	12.77
11	E'	3089	3061	12.77
12	E'	1462	1449	7.06
12	E'	1462	1449	7.06
13	E'	1138	1127	0.00
13	E'	1138	1127	0.00
14	E'	1046	1037	1.47
14	E'	1046	1037	1.47
15	E'	532	528	0.15
15	E'	532	528	0.15
16	E"	1128	1118	0.00
16	E"	1128	1118	0.00
17	E"	1071	1061	0.00
17	E"	1071	1061	0.00
18	E"	669	663	0.00
18	E"	669	663	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.316	0.000
C2	0.000	0.000	0.841
C3	1.140	-0.658	0.000
C4	-1.140	-0.658	0.000
C5	0.000	0.000	-0.841
H6	0.929	1.894	0.000
H7	-0.929	1.894	0.000
H8	1.176	-1.751	0.000
H9	2.104	-0.143	0.000
H10	-2.104	-0.143	0.000
H11	-1.176	-1.751	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5617	2.2792	2.2792	1.5617	1.0939	1.0939	3.2848	2.5604	2.5604	3.2848
C2	1.5617		1.5617	1.5617	1.6820	2.2708	2.2708	2.2708	2.2708	2.2708	2.2708
C3	2.2792	1.5617		2.2792	1.5617	2.5604	3.2848	1.0939	1.0939	3.2848	2.5604
C4	2.2792	1.5617	2.2792		1.5617	3.2848	2.5604	2.5604	3.2848	1.0939	1.0939
C5	1.5617	1.6820	1.5617	1.5617		2.2708	2.2708	2.2708	2.2708	2.2708	2.2708
H6	1.0939	2.2708	2.5604	3.2848	2.2708		1.8576	3.6534	2.3513	3.6534	4.2089
H7	1.0939	2.2708	3.2848	2.5604	2.2708	1.8576		4.2089	3.6534	2.3513	3.6534
H8	3.2848	2.2708	1.0939	2.5604	2.2708	3.6534	4.2089		1.8576	3.6534	2.3513
H9	2.5604	2.2708	1.0939	3.2848	2.2708	2.3513	3.6534	1.8576		4.2089	3.6534
H10	2.5604	2.2708	3.2848	1.0939	2.2708	3.6534	2.3513	3.6534	4.2089		1.8576
H11	3.2848	2.2708	2.5604	1.0939	2.2708	4.2089	3.6534	2.3513	3.6534	1.8576

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	93.727	C1	C2	C4	93.727
C1	C2	C5	57.417	C1	C5	C2	57.417
C1	C5	C3	93.727	C1	C5	C4	93.727
C2	C1	C5	65.166	C2	C1	H6	116.431
C2	C1	H7	116.431	C2	C3	C5	65.166
C2	C3	H8	116.431	C2	C3	H9	116.431
C2	C4	C5	65.166	C2	C4	H10	116.431
C2	C4	H11	116.431	C3	C2	C4	93.727
C3	C2	C5	57.417	C3	C5	C4	93.727
C4	C2	C5	57.417	C5	C1	H6	116.431
C5	C1	H7	116.431	C5	C3	H8	116.431
C5	C3	H9	116.431	C5	C4	H10	116.431
C5	C4	H11	116.431	H6	C1	H7	116.225
H8	C3	H9	116.225	H10	C4	H11	116.225

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: PBEPBE/3-21G

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	-0.377
2	C	-0.125
3	C	-0.377
4	C	-0.377
5	C	-0.125
6	H	0.230
7	H	0.230
8	H	0.230
9	H	0.230
10	H	0.230
11	H	0.230

<r²>	85.559
(<r²>)^1/2	9.250

All results from a given calculation for C5H6 (Propellane)

using model chemistry: PBEPBE/3-21G

States and conformations

All results from a given calculation for C₅H₆ (Propellane)