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	hartrees
Energy at 0K	-192.921813
Energy at 298.15K	-192.928215
HF Energy	-192.921813
Nuclear repulsion energy	164.328037

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3072	3026	0.00
2	A₁'	1482	1460	0.00
3	A₁'	1186	1168	0.00
4	A₁'	916	903	0.00
5	A₁"	886	872	0.00
6	A₂'	3165	3117	0.00
7	A₂'	929	915	0.00
8	A₂"	1066	1050	32.29
9	A₂"	662	652	126.90
10	E'	3164	3116	5.34
10	E'	3164	3116	5.35
11	E'	3071	3025	14.63
11	E'	3071	3025	14.63
12	E'	1424	1402	6.69
12	E'	1424	1402	6.69
13	E'	1226	1207	1.98
13	E'	1226	1207	1.97
14	E'	1080	1064	0.73
14	E'	1080	1064	0.73
15	E'	526	518	0.13
15	E'	526	518	0.13
16	E"	1131	1114	0.00
16	E"	1131	1114	0.00
17	E"	1026	1011	0.00
17	E"	1026	1011	0.00
18	E"	758	747	0.00
18	E"	758	747	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.290	0.000
C2	0.000	0.000	0.778
C3	1.117	-0.645	0.000
C4	-1.117	-0.645	0.000
C5	0.000	0.000	-0.778
H6	0.927	1.876	0.000
H7	-0.927	1.876	0.000
H8	1.161	-1.741	0.000
H9	2.088	-0.135	0.000
H10	-2.088	-0.135	0.000
H11	-1.161	-1.741	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5066	2.2342	2.2342	1.5066	1.0966	1.0966	3.2454	2.5279	2.5279	3.2454
C2	1.5066		1.5066	1.5066	1.5568	2.2325	2.2325	2.2325	2.2325	2.2325	2.2325
C3	2.2342	1.5066		2.2342	1.5066	2.5279	3.2454	1.0966	1.0966	3.2454	2.5279
C4	2.2342	1.5066	2.2342		1.5066	3.2454	2.5279	2.5279	3.2454	1.0966	1.0966
C5	1.5066	1.5568	1.5066	1.5066		2.2325	2.2325	2.2325	2.2325	2.2325	2.2325
H6	1.0966	2.2325	2.5279	3.2454	2.2325		1.8539	3.6241	2.3221	3.6241	4.1760
H7	1.0966	2.2325	3.2454	2.5279	2.2325	1.8539		4.1760	3.6241	2.3221	3.6241
H8	3.2454	2.2325	1.0966	2.5279	2.2325	3.6241	4.1760		1.8539	3.6241	2.3221
H9	2.5279	2.2325	1.0966	3.2454	2.2325	2.3221	3.6241	1.8539		4.1760	3.6241
H10	2.5279	2.2325	3.2454	1.0966	2.2325	3.6241	2.3221	3.6241	4.1760		1.8539
H11	3.2454	2.2325	2.5279	1.0966	2.2325	4.1760	3.6241	2.3221	3.6241	1.8539

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.715	C1	C2	C4	95.715
C1	C2	C5	58.891	C1	C5	C2	58.891
C1	C5	C3	95.715	C1	C5	C4	95.715
C2	C1	C5	62.218	C2	C1	H6	117.224
C2	C1	H7	117.224	C2	C3	C5	62.218
C2	C3	H8	117.224	C2	C3	H9	117.224
C2	C4	C5	62.218	C2	C4	H10	117.224
C2	C4	H11	117.224	C3	C2	C4	95.715
C3	C2	C5	58.891	C3	C5	C4	95.715
C4	C2	C5	58.891	C5	C1	H6	117.224
C5	C1	H7	117.224	C5	C3	H8	117.224
C5	C3	H9	117.224	C5	C4	H10	117.224
C5	C4	H11	117.224	H6	C1	H7	115.406
H8	C3	H9	115.406	H10	C4	H11	115.406

All results from a given calculation for C₅H₆ (Propellane)

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

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	-0.246
2	C	-0.186
3	C	-0.246
4	C	-0.246
5	C	-0.186
6	H	0.185
7	H	0.185
8	H	0.185
9	H	0.185
10	H	0.185
11	H	0.185

<r²>	82.738
(<r²>)^1/2	9.096

All results from a given calculation for C5H6 (Propellane)

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

States and conformations

All results from a given calculation for C₅H₆ (Propellane)