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	hartrees
Energy at 0K	-193.972561
Energy at 298.15K	-193.978830
HF Energy	-193.972561
Nuclear repulsion energy	162.449963

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3050	3033	0.00
2	A₁'	1503	1495	0.00
3	A₁'	1102	1096	0.00
4	A₁'	879	874	0.00
5	A₁"	892	887	0.00
6	A₂'	3126	3108	0.00
7	A₂'	946	940	0.00
8	A₂"	1083	1077	27.13
9	A₂"	573	569	108.78
10	E'	3128	3110	13.38
10	E'	3128	3110	13.39
11	E'	3045	3028	25.87
11	E'	3045	3028	25.88
12	E'	1456	1448	2.52
12	E'	1456	1448	2.52
13	E'	1172	1165	0.47
13	E'	1172	1165	0.47
14	E'	1061	1055	0.98
14	E'	1061	1055	0.98
15	E'	524	521	0.13
15	E'	524	521	0.13
16	E"	1109	1103	0.00
16	E"	1109	1103	0.00
17	E"	1043	1038	0.00
17	E"	1043	1038	0.00
18	E"	671	667	0.00
18	E"	671	667	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.307	0.000
C2	0.000	0.000	0.796
C3	1.132	-0.653	0.000
C4	-1.132	-0.653	0.000
C5	0.000	0.000	-0.796
H6	0.918	1.892	0.000
H7	-0.918	1.892	0.000
H8	1.179	-1.741	0.000
H9	2.097	-0.151	0.000
H10	-2.097	-0.151	0.000
H11	-1.179	-1.741	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5300	2.2637	2.2637	1.5300	1.0886	1.0886	3.2682	2.5542	2.5542	3.2682
C2	1.5300		1.5300	1.5300	1.5910	2.2483	2.2483	2.2483	2.2483	2.2483	2.2483
C3	2.2637	1.5300		2.2637	1.5300	2.5542	3.2682	1.0886	1.0886	3.2682	2.5542
C4	2.2637	1.5300	2.2637		1.5300	3.2682	2.5542	2.5542	3.2682	1.0886	1.0886
C5	1.5300	1.5910	1.5300	1.5300		2.2483	2.2483	2.2483	2.2483	2.2483	2.2483
H6	1.0886	2.2483	2.5542	3.2682	2.2483		1.8363	3.6422	2.3586	3.6422	4.1949
H7	1.0886	2.2483	3.2682	2.5542	2.2483	1.8363		4.1949	3.6422	2.3586	3.6422
H8	3.2682	2.2483	1.0886	2.5542	2.2483	3.6422	4.1949		1.8363	3.6422	2.3586
H9	2.5542	2.2483	1.0886	3.2682	2.2483	2.3586	3.6422	1.8363		4.1949	3.6422
H10	2.5542	2.2483	3.2682	1.0886	2.2483	3.6422	2.3586	3.6422	4.1949		1.8363
H11	3.2682	2.2483	2.5542	1.0886	2.2483	4.1949	3.6422	2.3586	3.6422	1.8363

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.423	C1	C2	C4	95.423
C1	C2	C5	58.672	C1	C5	C2	58.672
C1	C5	C3	95.423	C1	C5	C4	95.423
C2	C1	C5	62.656	C2	C1	H6	117.319
C2	C1	H7	117.319	C2	C3	C5	62.656
C2	C3	H8	117.319	C2	C3	H9	117.319
C2	C4	C5	62.656	C2	C4	H10	117.319
C2	C4	H11	117.319	C3	C2	C4	95.423
C3	C2	C5	58.672	C3	C5	C4	95.423
C4	C2	C5	58.672	C5	C1	H6	117.319
C5	C1	H7	117.319	C5	C3	H8	117.319
C5	C3	H9	117.319	C5	C4	H10	117.319
C5	C4	H11	117.319	H6	C1	H7	115.004
H8	C3	H9	115.004	H10	C4	H11	115.004

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: BLYP/6-311+G(3df,2p)

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	-0.420
2	C	0.155
3	C	-0.420
4	C	-0.420
5	C	0.155
6	H	0.159
7	H	0.159
8	H	0.159
9	H	0.159
10	H	0.159
11	H	0.159

<r²>	84.340
(<r²>)^1/2	9.184

All results from a given calculation for C5H6 (Propellane)

using model chemistry: BLYP/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₅H₆ (Propellane)