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	hartrees
Energy at 0K	-31.654528
Energy at 298.15K	-31.660818
HF Energy	-31.654528
Nuclear repulsion energy	82.961219

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3107	3028	0.00
2	A₁'	1536	1497	0.00
3	A₁'	1090	1062	0.00
4	A₁'	880	858	0.00
5	A₁"	931	907	0.00
6	A₂'	3201	3120	0.00
7	A₂'	955	930	0.00
8	A₂"	1150	1120	39.95
9	A₂"	519	506	100.97
10	E'	3207	3125	24.70
10	E'	3207	3125	24.69
11	E'	3100	3021	35.19
11	E'	3100	3021	35.18
12	E'	1497	1459	4.75
12	E'	1497	1459	4.75
13	E'	1179	1149	0.15
13	E'	1179	1149	0.15
14	E'	1064	1036	0.59
14	E'	1064	1036	0.59
15	E'	524	511	0.03
15	E'	524	511	0.03
16	E"	1143	1113	0.00
16	E"	1143	1113	0.00
17	E"	1111	1083	0.00
17	E"	1111	1083	0.00
18	E"	660	643	0.00
18	E"	660	643	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.321	0.000
C2	0.000	0.000	0.840
C3	1.144	-0.661	0.000
C4	-1.144	-0.661	0.000
C5	0.000	0.000	-0.840
H6	0.916	1.908	0.000
H7	-0.916	1.908	0.000
H8	1.194	-1.748	0.000
H9	2.110	-0.160	0.000
H10	-2.110	-0.160	0.000
H11	-1.194	-1.748	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5658	2.2884	2.2884	1.5658	1.0881	1.0881	3.2929	2.5786	2.5786	3.2929
C2	1.5658		1.5658	1.5658	1.6808	2.2773	2.2773	2.2773	2.2773	2.2773	2.2773
C3	2.2884	1.5658		2.2884	1.5658	2.5786	3.2929	1.0881	1.0881	3.2929	2.5786
C4	2.2884	1.5658	2.2884		1.5658	3.2929	2.5786	2.5786	3.2929	1.0881	1.0881
C5	1.5658	1.6808	1.5658	1.5658		2.2773	2.2773	2.2773	2.2773	2.2773	2.2773
H6	1.0881	2.2773	2.5786	3.2929	2.2773		1.8328	3.6660	2.3882	3.6660	4.2210
H7	1.0881	2.2773	3.2929	2.5786	2.2773	1.8328		4.2210	3.6660	2.3882	3.6660
H8	3.2929	2.2773	1.0881	2.5786	2.2773	3.6660	4.2210		1.8328	3.6660	2.3882
H9	2.5786	2.2773	1.0881	3.2929	2.2773	2.3882	3.6660	1.8328		4.2210	3.6660
H10	2.5786	2.2773	3.2929	1.0881	2.2773	3.6660	2.3882	3.6660	4.2210		1.8328
H11	3.2929	2.2773	2.5786	1.0881	2.2773	4.2210	3.6660	2.3882	3.6660	1.8328

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	93.894	C1	C2	C4	93.894
C1	C2	C5	57.540	C1	C5	C2	57.540
C1	C5	C3	93.894	C1	C5	C4	93.894
C2	C1	C5	64.921	C2	C1	H6	117.061
C2	C1	H7	117.061	C2	C3	C5	64.921
C2	C3	H8	117.061	C2	C3	H9	117.061
C2	C4	C5	64.921	C2	C4	H10	117.061
C2	C4	H11	117.061	C3	C2	C4	93.894
C3	C2	C5	57.540	C3	C5	C4	93.894
C4	C2	C5	57.540	C5	C1	H6	117.061
C5	C1	H7	117.061	C5	C3	H8	117.061
C5	C3	H9	117.061	C5	C4	H10	117.061
C5	C4	H11	117.061	H6	C1	H7	114.744
H8	C3	H9	114.744	H10	C4	H11	114.744

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: B3LYP/CEP-121G

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	-0.499
2	C	0.281
3	C	-0.499
4	C	-0.499
5	C	0.281
6	H	0.156
7	H	0.156
8	H	0.156
9	H	0.156
10	H	0.156
11	H	0.156

<r²>	72.868
(<r²>)^1/2	8.536

All results from a given calculation for C5H6 (Propellane)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for C₅H₆ (Propellane)