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	hartrees
Energy at 0K	-192.670666
Energy at 298.15K	-192.676884
HF Energy	-192.670666
Nuclear repulsion energy	159.798360

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3091	3063	0.00
2	A₁'	1508	1494	0.00
3	A₁'	1042	1032	0.00
4	A₁'	914	906	0.00
5	A₁"	915	906	0.00
6	A₂'	3179	3150	0.00
7	A₂'	915	907	0.00
8	A₂"	1106	1096	64.64
9	A₂"	512	508	70.67
10	E'	3184	3155	6.07
10	E'	3184	3155	6.07
11	E'	3086	3058	12.63
11	E'	3086	3058	12.63
12	E'	1461	1448	7.07
12	E'	1461	1448	7.07
13	E'	1136	1125	0.00
13	E'	1136	1125	0.00
14	E'	1045	1035	1.45
14	E'	1045	1035	1.45
15	E'	526	522	0.14
15	E'	526	522	0.14
16	E"	1128	1118	0.00
16	E"	1128	1118	0.00
17	E"	1070	1060	0.00
17	E"	1070	1060	0.00
18	E"	668	662	0.00
18	E"	668	662	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.316	0.000
C2	0.000	0.000	0.841
C3	1.140	-0.658	0.000
C4	-1.140	-0.658	0.000
C5	0.000	0.000	-0.841
H6	0.929	1.894	0.000
H7	-0.929	1.894	0.000
H8	1.176	-1.751	0.000
H9	2.105	-0.143	0.000
H10	-2.105	-0.143	0.000
H11	-1.176	-1.751	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5617	2.2793	2.2793	1.5617	1.0939	1.0939	3.2849	2.5607	2.5607	3.2849
C2	1.5617		1.5617	1.5617	1.6820	2.2709	2.2709	2.2709	2.2709	2.2709	2.2709
C3	2.2793	1.5617		2.2793	1.5617	2.5607	3.2849	1.0939	1.0939	3.2849	2.5607
C4	2.2793	1.5617	2.2793		1.5617	3.2849	2.5607	2.5607	3.2849	1.0939	1.0939
C5	1.5617	1.6820	1.5617	1.5617		2.2709	2.2709	2.2709	2.2709	2.2709	2.2709
H6	1.0939	2.2709	2.5607	3.2849	2.2709		1.8574	3.6537	2.3518	3.6537	4.2092
H7	1.0939	2.2709	3.2849	2.5607	2.2709	1.8574		4.2092	3.6537	2.3518	3.6537
H8	3.2849	2.2709	1.0939	2.5607	2.2709	3.6537	4.2092		1.8574	3.6537	2.3518
H9	2.5607	2.2709	1.0939	3.2849	2.2709	2.3518	3.6537	1.8574		4.2092	3.6537
H10	2.5607	2.2709	3.2849	1.0939	2.2709	3.6537	2.3518	3.6537	4.2092		1.8574
H11	3.2849	2.2709	2.5607	1.0939	2.2709	4.2092	3.6537	2.3518	3.6537	1.8574

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	93.728	C1	C2	C4	93.728
C1	C2	C5	57.418	C1	C5	C2	57.418
C1	C5	C3	93.728	C1	C5	C4	93.728
C2	C1	C5	65.163	C2	C1	H6	116.441
C2	C1	H7	116.441	C2	C3	C5	65.163
C2	C3	H8	116.441	C2	C3	H9	116.441
C2	C4	C5	65.163	C2	C4	H10	116.441
C2	C4	H11	116.441	C3	C2	C4	93.728
C3	C2	C5	57.418	C3	C5	C4	93.728
C4	C2	C5	57.418	C5	C1	H6	116.441
C5	C1	H7	116.441	C5	C3	H8	116.441
C5	C3	H9	116.441	C5	C4	H10	116.441
C5	C4	H11	116.441	H6	C1	H7	116.200
H8	C3	H9	116.200	H10	C4	H11	116.200

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: PBEPBEultrafine/3-21G

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	-0.377
2	C	-0.125
3	C	-0.377
4	C	-0.377
5	C	-0.125
6	H	0.230
7	H	0.230
8	H	0.230
9	H	0.230
10	H	0.230
11	H	0.230

<r²>	85.563
(<r²>)^1/2	9.250

All results from a given calculation for C5H6 (Propellane)

using model chemistry: PBEPBEultrafine/3-21G

States and conformations

All results from a given calculation for C₅H₆ (Propellane)