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	hartrees
Energy at 0K	-192.918145
Energy at 298.15K	-192.924425
HF Energy	-192.918145
Nuclear repulsion energy	160.639534

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3168	3057	0.00
2	A₁'	1561	1507	0.00
3	A₁'	1047	1010	0.00
4	A₁'	926	893	0.00
5	A₁"	949	916	0.00
6	A₂'	3252	3138	0.00
7	A₂'	949	916	0.00
8	A₂"	1152	1112	56.48
9	A₂"	489	472	82.79
10	E'	3256	3142	6.19
10	E'	3256	3142	6.19
11	E'	3163	3052	12.78
11	E'	3163	3052	12.78
12	E'	1516	1463	5.82
12	E'	1516	1463	5.81
13	E'	1173	1132	0.00
13	E'	1173	1132	0.00
14	E'	1063	1026	1.52
14	E'	1063	1026	1.52
15	E'	548	528	0.16
15	E'	548	528	0.16
16	E"	1163	1122	0.00
16	E"	1163	1122	0.00
17	E"	1115	1076	0.00
17	E"	1115	1076	0.00
18	E"	656	633	0.00
18	E"	656	633	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.312	0.000
C2	0.000	0.000	0.833
C3	1.136	-0.656	0.000
C4	-1.136	-0.656	0.000
C5	0.000	0.000	-0.833
H6	0.919	1.888	0.000
H7	-0.919	1.888	0.000
H8	1.175	-1.740	0.000
H9	2.094	-0.148	0.000
H10	-2.094	-0.148	0.000
H11	-1.175	-1.740	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5542	2.2724	2.2724	1.5542	1.0844	1.0844	3.2702	2.5529	2.5529	3.2702
C2	1.5542		1.5542	1.5542	1.6665	2.2588	2.2588	2.2588	2.2588	2.2588	2.2588
C3	2.2724	1.5542		2.2724	1.5542	2.5529	3.2702	1.0844	1.0844	3.2702	2.5529
C4	2.2724	1.5542	2.2724		1.5542	3.2702	2.5529	2.5529	3.2702	1.0844	1.0844
C5	1.5542	1.6665	1.5542	1.5542		2.2588	2.2588	2.2588	2.2588	2.2588	2.2588
H6	1.0844	2.2588	2.5529	3.2702	2.2588		1.8380	3.6364	2.3504	3.6364	4.1885
H7	1.0844	2.2588	3.2702	2.5529	2.2588	1.8380		4.1885	3.6364	2.3504	3.6364
H8	3.2702	2.2588	1.0844	2.5529	2.2588	3.6364	4.1885		1.8380	3.6364	2.3504
H9	2.5529	2.2588	1.0844	3.2702	2.2588	2.3504	3.6364	1.8380		4.1885	3.6364
H10	2.5529	2.2588	3.2702	1.0844	2.2588	3.6364	2.3504	3.6364	4.1885		1.8380
H11	3.2702	2.2588	2.5529	1.0844	2.2588	4.1885	3.6364	2.3504	3.6364	1.8380

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	93.949	C1	C2	C4	93.949
C1	C2	C5	57.580	C1	C5	C2	57.580
C1	C5	C3	93.949	C1	C5	C4	93.949
C2	C1	C5	64.839	C2	C1	H6	116.622
C2	C1	H7	116.622	C2	C3	C5	64.839
C2	C3	H8	116.622	C2	C3	H9	116.622
C2	C4	C5	64.839	C2	C4	H10	116.622
C2	C4	H11	116.622	C3	C2	C4	93.949
C3	C2	C5	57.580	C3	C5	C4	93.949
C4	C2	C5	57.580	C5	C1	H6	116.622
C5	C1	H7	116.622	C5	C3	H8	116.622
C5	C3	H9	116.622	C5	C4	H10	116.622
C5	C4	H11	116.622	H6	C1	H7	115.877
H8	C3	H9	115.877	H10	C4	H11	115.877

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: B3LYP/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	-0.348
2	C	-0.130
3	C	-0.348
4	C	-0.348
5	C	-0.130
6	H	0.217
7	H	0.217
8	H	0.217
9	H	0.217
10	H	0.217
11	H	0.217

<r²>	84.989
(<r²>)^1/2	9.219

All results from a given calculation for C5H6 (Propellane)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for C₅H₆ (Propellane)