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	hartrees
Energy at 0K	-31.723770
Energy at 298.15K	-31.730100
HF Energy	-31.723770
Nuclear repulsion energy	83.875010

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3135	3028	0.00
2	A₁'	1543	1490	0.00
3	A₁'	1138	1099	0.00
4	A₁'	897	866	0.00
5	A₁"	910	879	0.00
6	A₂'	3212	3102	0.00
7	A₂'	935	903	0.00
8	A₂"	1118	1079	30.73
9	A₂"	603	583	127.43
10	E'	3219	3108	28.83
10	E'	3219	3108	28.83
11	E'	3129	3021	42.00
11	E'	3129	3021	42.00
12	E'	1490	1439	1.44
12	E'	1490	1439	1.44
13	E'	1209	1167	0.19
13	E'	1209	1167	0.19
14	E'	1088	1050	1.54
14	E'	1088	1050	1.55
15	E'	525	507	0.08
15	E'	525	507	0.08
16	E"	1142	1103	0.00
16	E"	1142	1103	0.00
17	E"	1066	1029	0.00
17	E"	1066	1029	0.00
18	E"	712	688	0.00
18	E"	712	688	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.308	0.000
C2	0.000	0.000	0.810
C3	1.133	-0.654	0.000
C4	-1.133	-0.654	0.000
C5	0.000	0.000	-0.810
H6	0.923	1.899	0.000
H7	-0.923	1.899	0.000
H8	1.183	-1.749	0.000
H9	2.106	-0.150	0.000
H10	-2.106	-0.150	0.000
H11	-1.183	-1.749	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5388	2.2661	2.2661	1.5388	1.0959	1.0959	3.2783	2.5620	2.5620	3.2783
C2	1.5388		1.5388	1.5388	1.6201	2.2616	2.2616	2.2616	2.2616	2.2616	2.2616
C3	2.2661	1.5388		2.2661	1.5388	2.5620	3.2783	1.0959	1.0959	3.2783	2.5620
C4	2.2661	1.5388	2.2661		1.5388	3.2783	2.5620	2.5620	3.2783	1.0959	1.0959
C5	1.5388	1.6201	1.5388	1.5388		2.2616	2.2616	2.2616	2.2616	2.2616	2.2616
H6	1.0959	2.2616	2.5620	3.2783	2.2616		1.8459	3.6574	2.3665	3.6574	4.2124
H7	1.0959	2.2616	3.2783	2.5620	2.2616	1.8459		4.2124	3.6574	2.3665	3.6574
H8	3.2783	2.2616	1.0959	2.5620	2.2616	3.6574	4.2124		1.8459	3.6574	2.3665
H9	2.5620	2.2616	1.0959	3.2783	2.2616	2.3665	3.6574	1.8459		4.2124	3.6574
H10	2.5620	2.2616	3.2783	1.0959	2.2616	3.6574	2.3665	3.6574	4.2124		1.8459
H11	3.2783	2.2616	2.5620	1.0959	2.2616	4.2124	3.6574	2.3665	3.6574	1.8459

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	94.838	C1	C2	C4	94.838
C1	C2	C5	58.237	C1	C5	C2	58.237
C1	C5	C3	94.838	C1	C5	C4	94.838
C2	C1	C5	63.526	C2	C1	H6	117.283
C2	C1	H7	117.283	C2	C3	C5	63.526
C2	C3	H8	117.283	C2	C3	H9	117.284
C2	C4	C5	63.526	C2	C4	H10	117.284
C2	C4	H11	117.283	C3	C2	C4	94.838
C3	C2	C5	58.237	C3	C5	C4	94.838
C4	C2	C5	58.237	C5	C1	H6	117.283
C5	C1	H7	117.283	C5	C3	H8	117.283
C5	C3	H9	117.284	C5	C4	H10	117.284
C5	C4	H11	117.283	H6	C1	H7	114.750
H8	C3	H9	114.750	H10	C4	H11	114.750

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: B3LYP/CEP-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	-0.574
2	C	0.281
3	C	-0.574
4	C	-0.574
5	C	0.281
6	H	0.193
7	H	0.193
8	H	0.193
9	H	0.193
10	H	0.193
11	H	0.193

<r²>	71.360
(<r²>)^1/2	8.447

All results from a given calculation for C5H6 (Propellane)

using model chemistry: B3LYP/CEP-31G*

States and conformations

All results from a given calculation for C₅H₆ (Propellane)