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	hartrees
Energy at 0K	-193.756663
Energy at 298.15K	-193.763011
HF Energy	-193.756663
Nuclear repulsion energy	162.799733

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3078	3027	0.00
2	A₁'	1516	1491	0.00
3	A₁'	1146	1127	0.00
4	A₁'	899	884	0.00
5	A₁"	892	877	0.00
6	A₂'	3156	3104	0.00
7	A₂'	949	934	0.00
8	A₂"	1091	1073	22.94
9	A₂"	635	624	103.72
10	E'	3158	3106	13.44
10	E'	3158	3106	13.44
11	E'	3074	3023	24.33
11	E'	3074	3023	24.34
12	E'	1466	1442	1.90
12	E'	1466	1442	1.90
13	E'	1204	1184	0.75
13	E'	1204	1184	0.75
14	E'	1088	1070	1.00
14	E'	1088	1070	1.00
15	E'	521	512	0.23
15	E'	521	512	0.23
16	E"	1135	1117	0.00
16	E"	1135	1117	0.00
17	E"	1041	1024	0.00
17	E"	1041	1024	0.00
18	E"	737	725	0.00
18	E"	737	725	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.300	0.000
C2	0.000	0.000	0.795
C3	1.125	-0.650	0.000
C4	-1.125	-0.650	0.000
C5	0.000	0.000	-0.795
H6	0.924	1.890	0.000
H7	-0.924	1.890	0.000
H8	1.175	-1.745	0.000
H9	2.099	-0.145	0.000
H10	-2.099	-0.145	0.000
H11	-1.175	-1.745	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5236	2.2509	2.2509	1.5236	1.0963	1.0963	3.2635	2.5480	2.5480	3.2635
C2	1.5236		1.5236	1.5236	1.5908	2.2492	2.2492	2.2492	2.2492	2.2492	2.2492
C3	2.2509	1.5236		2.2509	1.5236	2.5480	3.2635	1.0963	1.0963	3.2635	2.5480
C4	2.2509	1.5236	2.2509		1.5236	3.2635	2.5480	2.5480	3.2635	1.0963	1.0963
C5	1.5236	1.5908	1.5236	1.5236		2.2492	2.2492	2.2492	2.2492	2.2492	2.2492
H6	1.0963	2.2492	2.5480	3.2635	2.2492		1.8472	3.6439	2.3504	3.6439	4.1976
H7	1.0963	2.2492	3.2635	2.5480	2.2492	1.8472		4.1976	3.6439	2.3504	3.6439
H8	3.2635	2.2492	1.0963	2.5480	2.2492	3.6439	4.1976		1.8472	3.6439	2.3504
H9	2.5480	2.2492	1.0963	3.2635	2.2492	2.3504	3.6439	1.8472		4.1976	3.6439
H10	2.5480	2.2492	3.2635	1.0963	2.2492	3.6439	2.3504	3.6439	4.1976		1.8472
H11	3.2635	2.2492	2.5480	1.0963	2.2492	4.1976	3.6439	2.3504	3.6439	1.8472

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.232	C1	C2	C4	95.232
C1	C2	C5	58.530	C1	C5	C2	58.530
C1	C5	C3	95.232	C1	C5	C4	95.232
C2	C1	C5	62.940	C2	C1	H6	117.359
C2	C1	H7	117.359	C2	C3	C5	62.940
C2	C3	H8	117.359	C2	C3	H9	117.359
C2	C4	C5	62.940	C2	C4	H10	117.359
C2	C4	H11	117.359	C3	C2	C4	95.232
C3	C2	C5	58.530	C3	C5	C4	95.232
C4	C2	C5	58.530	C5	C1	H6	117.359
C5	C1	H7	117.359	C5	C3	H8	117.359
C5	C3	H9	117.359	C5	C4	H10	117.359
C5	C4	H11	117.359	H6	C1	H7	114.794
H8	C3	H9	114.794	H10	C4	H11	114.794

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: PBEPBEultrafine/6-31G*

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	-0.393
2	C	0.079
3	C	-0.393
4	C	-0.393
5	C	0.079
6	H	0.170
7	H	0.170
8	H	0.170
9	H	0.170
10	H	0.170
11	H	0.170

<r²>	83.318
(<r²>)^1/2	9.128

All results from a given calculation for C5H6 (Propellane)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for C₅H₆ (Propellane)