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	hartrees
Energy at 0K	-193.917100
Energy at 298.15K	-193.923365
HF Energy	-193.917100
Nuclear repulsion energy	161.985419

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3056	3039	0.00
2	A₁'	1499	1491	0.00
3	A₁'	1099	1093	0.00
4	A₁'	879	874	0.00
5	A₁"	886	882	0.00
6	A₂'	3133	3116	0.00
7	A₂'	935	930	0.00
8	A₂"	1089	1083	15.14
9	A₂"	580	577	105.29
10	E'	3136	3119	14.61
10	E'	3136	3119	14.61
11	E'	3051	3034	28.23
11	E'	3051	3034	28.22
12	E'	1449	1441	1.06
12	E'	1449	1441	1.06
13	E'	1173	1166	0.58
13	E'	1173	1166	0.58
14	E'	1065	1059	0.89
14	E'	1065	1059	0.89
15	E'	521	518	0.20
15	E'	521	518	0.20
16	E"	1113	1107	0.00
16	E"	1113	1107	0.00
17	E"	1040	1035	0.00
17	E"	1040	1035	0.00
18	E"	685	681	0.00
18	E"	685	681	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.308	0.000
C2	0.000	0.000	0.802
C3	1.132	-0.654	0.000
C4	-1.132	-0.654	0.000
C5	0.000	0.000	-0.802
H6	0.921	1.896	0.000
H7	-0.921	1.896	0.000
H8	1.182	-1.745	0.000
H9	2.102	-0.151	0.000
H10	-2.102	-0.151	0.000
H11	-1.182	-1.745	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5341	2.2647	2.2647	1.5341	1.0927	1.0927	3.2737	2.5588	2.5588	3.2737
C2	1.5341		1.5341	1.5341	1.6048	2.2555	2.2555	2.2555	2.2555	2.2555	2.2555
C3	2.2647	1.5341		2.2647	1.5341	2.5588	3.2737	1.0927	1.0927	3.2737	2.5588
C4	2.2647	1.5341	2.2647		1.5341	3.2737	2.5588	2.5588	3.2737	1.0927	1.0927
C5	1.5341	1.6048	1.5341	1.5341		2.2555	2.2555	2.2555	2.2555	2.2555	2.2555
H6	1.0927	2.2555	2.5588	3.2737	2.2555		1.8411	3.6510	2.3639	3.6510	4.2050
H7	1.0927	2.2555	3.2737	2.5588	2.2555	1.8411		4.2050	3.6510	2.3639	3.6510
H8	3.2737	2.2555	1.0927	2.5588	2.2555	3.6510	4.2050		1.8411	3.6510	2.3639
H9	2.5588	2.2555	1.0927	3.2737	2.2555	2.3639	3.6510	1.8411		4.2050	3.6510
H10	2.5588	2.2555	3.2737	1.0927	2.2555	3.6510	2.3639	3.6510	4.2050		1.8411
H11	3.2737	2.2555	2.5588	1.0927	2.2555	4.2050	3.6510	2.3639	3.6510	1.8411

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.144	C1	C2	C4	95.144
C1	C2	C5	58.464	C1	C5	C2	58.464
C1	C5	C3	95.144	C1	C5	C4	95.144
C2	C1	C5	63.072	C2	C1	H6	117.337
C2	C1	H7	117.337	C2	C3	C5	63.072
C2	C3	H8	117.337	C2	C3	H9	117.337
C2	C4	C5	63.072	C2	C4	H10	117.337
C2	C4	H11	117.337	C3	C2	C4	95.144
C3	C2	C5	58.464	C3	C5	C4	95.144
C4	C2	C5	58.464	C5	C1	H6	117.337
C5	C1	H7	117.337	C5	C3	H8	117.337
C5	C3	H9	117.337	C5	C4	H10	117.337
C5	C4	H11	117.337	H6	C1	H7	114.797
H8	C3	H9	114.797	H10	C4	H11	114.797

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: BLYP/6-31G(2df,p)

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	-0.218
2	C	0.029
3	C	-0.218
4	C	-0.218
5	C	0.029
6	H	0.099
7	H	0.099
8	H	0.099
9	H	0.099
10	H	0.099
11	H	0.099

<r²>	84.031
(<r²>)^1/2	9.167

All results from a given calculation for C5H6 (Propellane)

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₆ (Propellane)