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	hartrees
Energy at 0K	-192.913153
Energy at 298.15K	-192.919563
HF Energy	-192.913153
Nuclear repulsion energy	164.453452

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3073	3016	0.00
2	A₁'	1487	1459	0.00
3	A₁'	1186	1164	0.00
4	A₁'	917	900	0.00
5	A₁"	886	869	0.00
6	A₂'	3165	3105	0.00
7	A₂'	931	913	0.00
8	A₂"	1071	1051	24.79
9	A₂"	670	657	108.71
10	E'	3164	3105	5.64
10	E'	3164	3105	5.65
11	E'	3072	3015	14.29
11	E'	3072	3015	14.29
12	E'	1430	1403	5.37
12	E'	1430	1403	5.36
13	E'	1231	1208	2.47
13	E'	1231	1208	2.47
14	E'	1083	1063	0.76
14	E'	1083	1063	0.76
15	E'	525	516	0.21
15	E'	525	516	0.21
16	E"	1140	1119	0.00
16	E"	1140	1119	0.00
17	E"	1025	1006	0.00
17	E"	1025	1006	0.00
18	E"	767	753	0.00
18	E"	767	753	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.288	0.000
C2	0.000	0.000	0.779
C3	1.115	-0.644	0.000
C4	-1.115	-0.644	0.000
C5	0.000	0.000	-0.779
H6	0.926	1.875	0.000
H7	-0.926	1.875	0.000
H8	1.160	-1.739	0.000
H9	2.087	-0.135	0.000
H10	-2.087	-0.135	0.000
H11	-1.160	-1.739	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5052	2.2303	2.2303	1.5052	1.0965	1.0965	3.2418	2.5255	2.5255	3.2418
C2	1.5052		1.5052	1.5052	1.5588	2.2314	2.2314	2.2314	2.2314	2.2314	2.2314
C3	2.2303	1.5052		2.2303	1.5052	2.5255	3.2418	1.0965	1.0965	3.2418	2.5255
C4	2.2303	1.5052	2.2303		1.5052	3.2418	2.5255	2.5255	3.2418	1.0965	1.0965
C5	1.5052	1.5588	1.5052	1.5052		2.2314	2.2314	2.2314	2.2314	2.2314	2.2314
H6	1.0965	2.2314	2.5255	3.2418	2.2314		1.8522	3.6216	2.3208	3.6216	4.1731
H7	1.0965	2.2314	3.2418	2.5255	2.2314	1.8522		4.1731	3.6216	2.3208	3.6216
H8	3.2418	2.2314	1.0965	2.5255	2.2314	3.6216	4.1731		1.8522	3.6216	2.3208
H9	2.5255	2.2314	1.0965	3.2418	2.2314	2.3208	3.6216	1.8522		4.1731	3.6216
H10	2.5255	2.2314	3.2418	1.0965	2.2314	3.6216	2.3208	3.6216	4.1731		1.8522
H11	3.2418	2.2314	2.5255	1.0965	2.2314	4.1731	3.6216	2.3208	3.6216	1.8522

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.612	C1	C2	C4	95.612
C1	C2	C5	58.814	C1	C5	C2	58.814
C1	C5	C3	95.612	C1	C5	C4	95.612
C2	C1	C5	62.372	C2	C1	H6	117.256
C2	C1	H7	117.256	C2	C3	C5	62.372
C2	C3	H8	117.256	C2	C3	H9	117.256
C2	C4	C5	62.372	C2	C4	H10	117.256
C2	C4	H11	117.256	C3	C2	C4	95.612
C3	C2	C5	58.814	C3	C5	C4	95.612
C4	C2	C5	58.814	C5	C1	H6	117.256
C5	C1	H7	117.256	C5	C3	H8	117.256
C5	C3	H9	117.256	C5	C4	H10	117.256
C5	C4	H11	117.256	H6	C1	H7	115.267
H8	C3	H9	115.267	H10	C4	H11	115.267

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: LSDA/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	-0.361
2	C	0.102
3	C	-0.361
4	C	-0.361
5	C	0.102
6	H	0.147
7	H	0.147
8	H	0.147
9	H	0.147
10	H	0.147
11	H	0.147

<r²>	82.088
(<r²>)^1/2	9.060

All results from a given calculation for C5H6 (Propellane)

using model chemistry: LSDA/6-31G**

States and conformations

All results from a given calculation for C₅H₆ (Propellane)