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	hartrees
Energy at 0K	-192.585904
Energy at 298.15K	-192.592447
HF Energy	-192.585904
Nuclear repulsion energy	162.087930

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3351	3017	0.00
2	A₁'	1678	1511	0.00
3	A₁'	1179	1061	0.00
4	A₁'	960	864	0.00
5	A₁"	1020	918	0.00
6	A₂'	3437	3094	0.00
7	A₂'	1046	942	0.00
8	A₂"	1286	1158	32.88
9	A₂"	530	477	192.83
10	E'	3448	3104	22.41
10	E'	3448	3104	22.41
11	E'	3342	3010	40.44
11	E'	3342	3010	40.44
12	E'	1638	1475	6.90
12	E'	1638	1475	6.90
13	E'	1318	1187	0.00
13	E'	1318	1187	0.00
14	E'	1170	1054	2.00
14	E'	1170	1054	2.00
15	E'	573	515	0.04
15	E'	573	515	0.04
16	E"	1264	1138	0.00
16	E"	1264	1138	0.00
17	E"	1235	1112	0.00
17	E"	1235	1112	0.00
18	E"	709	638	0.00
18	E"	709	638	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.309	0.000
C2	0.000	0.000	0.809
C3	1.134	-0.655	0.000
C4	-1.134	-0.655	0.000
C5	0.000	0.000	-0.809
H6	0.901	1.891	0.000
H7	-0.901	1.891	0.000
H8	1.187	-1.725	0.000
H9	2.088	-0.166	0.000
H10	-2.088	-0.166	0.000
H11	-1.187	-1.725	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5390	2.2676	2.2676	1.5390	1.0721	1.0721	3.2586	2.5562	2.5562	3.2586
C2	1.5390		1.5390	1.5390	1.6181	2.2452	2.2452	2.2452	2.2452	2.2452	2.2452
C3	2.2676	1.5390		2.2676	1.5390	2.5562	3.2586	1.0721	1.0721	3.2586	2.5562
C4	2.2676	1.5390	2.2676		1.5390	3.2586	2.5562	2.5562	3.2586	1.0721	1.0721
C5	1.5390	1.6181	1.5390	1.5390		2.2452	2.2452	2.2452	2.2452	2.2452	2.2452
H6	1.0721	2.2452	2.5562	3.2586	2.2452		1.8012	3.6276	2.3745	3.6276	4.1757
H7	1.0721	2.2452	3.2586	2.5562	2.2452	1.8012		4.1757	3.6276	2.3745	3.6276
H8	3.2586	2.2452	1.0721	2.5562	2.2452	3.6276	4.1757		1.8012	3.6276	2.3745
H9	2.5562	2.2452	1.0721	3.2586	2.2452	2.3745	3.6276	1.8012		4.1757	3.6276
H10	2.5562	2.2452	3.2586	1.0721	2.2452	3.6276	2.3745	3.6276	4.1757		1.8012
H11	3.2586	2.2452	2.5562	1.0721	2.2452	4.1757	3.6276	2.3745	3.6276	1.8012

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	94.904	C1	C2	C4	94.904
C1	C2	C5	58.286	C1	C5	C2	58.286
C1	C5	C3	94.904	C1	C5	C4	94.904
C2	C1	C5	63.429	C2	C1	H6	117.486
C2	C1	H7	117.486	C2	C3	C5	63.429
C2	C3	H8	117.486	C2	C3	H9	117.486
C2	C4	C5	63.429	C2	C4	H10	117.486
C2	C4	H11	117.486	C3	C2	C4	94.904
C3	C2	C5	58.286	C3	C5	C4	94.904
C4	C2	C5	58.286	C5	C1	H6	117.486
C5	C1	H7	117.486	C5	C3	H8	117.486
C5	C3	H9	117.486	C5	C4	H10	117.486
C5	C4	H11	117.486	H6	C1	H7	114.285
H8	C3	H9	114.285	H10	C4	H11	114.285

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: HF/SDD

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	-0.448
2	C	0.041
3	C	-0.448
4	C	-0.448
5	C	0.041
6	H	0.210
7	H	0.210
8	H	0.210
9	H	0.210
10	H	0.210
11	H	0.210

<r²>	84.599
(<r²>)^1/2	9.198

All results from a given calculation for C5H6 (Propellane)

using model chemistry: HF/SDD

States and conformations

All results from a given calculation for C₅H₆ (Propellane)