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	hartrees
Energy at 0K	-193.920657
Energy at 298.15K	-193.927043
HF Energy	-193.920657
Nuclear repulsion energy	163.188588

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3075	3075	0.00
2	A₁'	1527	1527	0.00
3	A₁'	1141	1141	0.00
4	A₁'	911	911	0.00
5	A₁"	901	901	0.00
6	A₂'	3154	3154	0.00
7	A₂'	960	960	0.00
8	A₂"	1087	1087	27.45
9	A₂"	619	619	115.31
10	E'	3157	3157	24.24
10	E'	3157	3157	24.21
11	E'	3069	3069	39.98
11	E'	3069	3069	39.97
12	E'	1476	1476	1.89
12	E'	1476	1476	1.90
13	E'	1212	1212	0.89
13	E'	1212	1212	0.89
14	E'	1093	1093	1.18
14	E'	1093	1093	1.19
15	E'	534	534	0.16
15	E'	534	534	0.16
16	E"	1139	1139	0.00
16	E"	1139	1139	0.00
17	E"	1042	1042	0.00
17	E"	1042	1042	0.00
18	E"	725	725	0.00
18	E"	725	725	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.301	0.000
C2	0.000	0.000	0.789
C3	1.126	-0.650	0.000
C4	-1.126	-0.650	0.000
C5	0.000	0.000	-0.789
H6	0.919	1.886	0.000
H7	-0.919	1.886	0.000
H8	1.174	-1.739	0.000
H9	2.093	-0.148	0.000
H10	-2.093	-0.148	0.000
H11	-1.174	-1.739	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5212	2.2527	2.2527	1.5212	1.0895	1.0895	3.2584	2.5452	2.5452	3.2584
C2	1.5212		1.5212	1.5212	1.5779	2.2416	2.2416	2.2416	2.2416	2.2416	2.2416
C3	2.2527	1.5212		2.2527	1.5212	2.5452	3.2584	1.0895	1.0895	3.2584	2.5452
C4	2.2527	1.5212	2.2527		1.5212	3.2584	2.5452	2.5452	3.2584	1.0895	1.0895
C5	1.5212	1.5779	1.5212	1.5212		2.2416	2.2416	2.2416	2.2416	2.2416	2.2416
H6	1.0895	2.2416	2.5452	3.2584	2.2416		1.8372	3.6342	2.3488	3.6342	4.1860
H7	1.0895	2.2416	3.2584	2.5452	2.2416	1.8372		4.1860	3.6342	2.3488	3.6342
H8	3.2584	2.2416	1.0895	2.5452	2.2416	3.6342	4.1860		1.8372	3.6342	2.3488
H9	2.5452	2.2416	1.0895	3.2584	2.2416	2.3488	3.6342	1.8372		4.1860	3.6342
H10	2.5452	2.2416	3.2584	1.0895	2.2416	3.6342	2.3488	3.6342	4.1860		1.8372
H11	3.2584	2.2416	2.5452	1.0895	2.2416	4.1860	3.6342	2.3488	3.6342	1.8372

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.539	C1	C2	C4	95.539
C1	C2	C5	58.759	C1	C5	C2	58.759
C1	C5	C3	95.539	C1	C5	C4	95.539
C2	C1	C5	62.482	C2	C1	H6	117.369
C2	C1	H7	117.369	C2	C3	C5	62.482
C2	C3	H8	117.369	C2	C3	H9	117.369
C2	C4	C5	62.482	C2	C4	H10	117.369
C2	C4	H11	117.369	C3	C2	C4	95.539
C3	C2	C5	58.759	C3	C5	C4	95.539
C4	C2	C5	58.759	C5	C1	H6	117.369
C5	C1	H7	117.369	C5	C3	H8	117.369
C5	C3	H9	117.369	C5	C4	H10	117.369
C5	C4	H11	117.369	H6	C1	H7	114.947
H8	C3	H9	114.947	H10	C4	H11	114.947

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: B97D3/6-311G*

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	-0.433
2	C	0.019
3	C	-0.433
4	C	-0.433
5	C	0.019
6	H	0.210
7	H	0.210
8	H	0.210
9	H	0.210
10	H	0.210
11	H	0.210

<r²>	83.404
(<r²>)^1/2	9.133

All results from a given calculation for C5H6 (Propellane)

using model chemistry: B97D3/6-311G*

States and conformations

All results from a given calculation for C₅H₆ (Propellane)