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	hartrees
Energy at 0K	-193.865384
Energy at 298.15K	-193.871793
HF Energy	-193.865384
Nuclear repulsion energy	161.838576

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3182	3047	0.00
2	A₁'	1566	1499	0.00
3	A₁'	1124	1076	0.00
4	A₁'	921	882	0.00
5	A₁"	942	902	0.00
6	A₂'	3271	3132	0.00
7	A₂'	977	935	0.00
8	A₂"	1165	1115	45.94
9	A₂"	568	544	101.52
10	E'	3275	3136	10.73
10	E'	3275	3136	10.73
11	E'	3178	3043	17.97
11	E'	3178	3043	17.97
12	E'	1521	1457	6.49
12	E'	1521	1457	6.48
13	E'	1216	1165	0.00
13	E'	1216	1165	0.00
14	E'	1101	1055	1.16
14	E'	1101	1055	1.16
15	E'	541	518	0.16
15	E'	541	518	0.16
16	E"	1172	1122	0.00
16	E"	1172	1122	0.00
17	E"	1128	1080	0.00
17	E"	1128	1080	0.00
18	E"	712	682	0.00
18	E"	712	682	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.307	0.000
C2	0.000	0.000	0.811
C3	1.132	-0.654	0.000
C4	-1.132	-0.654	0.000
C5	0.000	0.000	-0.811
H6	0.915	1.891	0.000
H7	-0.915	1.891	0.000
H8	1.181	-1.738	0.000
H9	2.095	-0.154	0.000
H10	-2.095	-0.154	0.000
H11	-1.181	-1.738	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5384	2.2639	2.2639	1.5384	1.0852	1.0852	3.2656	2.5541	2.5541	3.2656
C2	1.5384		1.5384	1.5384	1.6229	2.2520	2.2520	2.2520	2.2520	2.2520	2.2520
C3	2.2639	1.5384		2.2639	1.5384	2.5541	3.2656	1.0852	1.0852	3.2656	2.5541
C4	2.2639	1.5384	2.2639		1.5384	3.2656	2.5541	2.5541	3.2656	1.0852	1.0852
C5	1.5384	1.6229	1.5384	1.5384		2.2520	2.2520	2.2520	2.2520	2.2520	2.2520
H6	1.0852	2.2520	2.5541	3.2656	2.2520		1.8290	3.6387	2.3613	3.6387	4.1903
H7	1.0852	2.2520	3.2656	2.5541	2.2520	1.8290		4.1903	3.6387	2.3613	3.6387
H8	3.2656	2.2520	1.0852	2.5541	2.2520	3.6387	4.1903		1.8290	3.6387	2.3613
H9	2.5541	2.2520	1.0852	3.2656	2.2520	2.3613	3.6387	1.8290		4.1903	3.6387
H10	2.5541	2.2520	3.2656	1.0852	2.2520	3.6387	2.3613	3.6387	4.1903		1.8290
H11	3.2656	2.2520	2.5541	1.0852	2.2520	4.1903	3.6387	2.3613	3.6387	1.8290

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	94.744	C1	C2	C4	94.744
C1	C2	C5	58.167	C1	C5	C2	58.167
C1	C5	C3	94.744	C1	C5	C4	94.744
C2	C1	C5	63.665	C2	C1	H6	117.219
C2	C1	H7	117.219	C2	C3	C5	63.665
C2	C3	H8	117.219	C2	C3	H9	117.219
C2	C4	C5	63.665	C2	C4	H10	117.219
C2	C4	H11	117.219	C3	C2	C4	94.744
C3	C2	C5	58.167	C3	C5	C4	94.744
C4	C2	C5	58.167	C5	C1	H6	117.219
C5	C1	H7	117.219	C5	C3	H8	117.219
C5	C3	H9	117.219	C5	C4	H10	117.219
C5	C4	H11	117.219	H6	C1	H7	114.856
H8	C3	H9	114.856	H10	C4	H11	114.856

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: B3PW91/6-31G

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	-0.390
2	C	0.027
3	C	-0.390
4	C	-0.390
5	C	0.027
6	H	0.186
7	H	0.186
8	H	0.186
9	H	0.186
10	H	0.186
11	H	0.186

<r²>	84.072
(<r²>)^1/2	9.169

All results from a given calculation for C5H6 (Propellane)

using model chemistry: B3PW91/6-31G

States and conformations

All results from a given calculation for C₅H₆ (Propellane)