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	hartrees
Energy at 0K	-192.702985
Energy at 298.15K	-192.709345
HF Energy	-192.702985
Nuclear repulsion energy	161.325281

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3187	3059	0.00
2	A₁'	1557	1495	0.00
3	A₁'	1075	1032	0.00
4	A₁'	946	908	0.00
5	A₁"	953	915	0.00
6	A₂'	3278	3147	0.00
7	A₂'	945	907	0.00
8	A₂"	1156	1110	67.49
9	A₂"	525	504	86.34
10	E'	3282	3150	3.63
10	E'	3282	3150	3.63
11	E'	3184	3056	10.25
11	E'	3184	3056	10.25
12	E'	1508	1448	8.55
12	E'	1508	1448	8.55
13	E'	1187	1139	0.05
13	E'	1187	1139	0.05
14	E'	1087	1043	2.03
14	E'	1087	1043	2.03
15	E'	550	528	0.13
15	E'	550	528	0.13
16	E"	1175	1128	0.00
16	E"	1175	1128	0.00
17	E"	1120	1075	0.00
17	E"	1120	1075	0.00
18	E"	698	670	0.00
18	E"	698	670	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.307	0.000
C2	0.000	0.000	0.826
C3	1.132	-0.653	0.000
C4	-1.132	-0.653	0.000
C5	0.000	0.000	-0.826
H6	0.921	1.881	0.000
H7	-0.921	1.881	0.000
H8	1.169	-1.738	0.000
H9	2.089	-0.143	0.000
H10	-2.089	-0.143	0.000
H11	-1.169	-1.738	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5460	2.2636	2.2636	1.5460	1.0850	1.0850	3.2612	2.5431	2.5431	3.2612
C2	1.5460		1.5460	1.5460	1.6521	2.2512	2.2512	2.2512	2.2512	2.2512	2.2512
C3	2.2636	1.5460		2.2636	1.5460	2.5431	3.2612	1.0850	1.0850	3.2612	2.5431
C4	2.2636	1.5460	2.2636		1.5460	3.2612	2.5431	2.5431	3.2612	1.0850	1.0850
C5	1.5460	1.6521	1.5460	1.5460		2.2512	2.2512	2.2512	2.2512	2.2512	2.2512
H6	1.0850	2.2512	2.5431	3.2612	2.2512		1.8413	3.6271	2.3371	3.6271	4.1785
H7	1.0850	2.2512	3.2612	2.5431	2.2512	1.8413		4.1785	3.6271	2.3371	3.6271
H8	3.2612	2.2512	1.0850	2.5431	2.2512	3.6271	4.1785		1.8413	3.6271	2.3371
H9	2.5431	2.2512	1.0850	3.2612	2.2512	2.3371	3.6271	1.8413		4.1785	3.6271
H10	2.5431	2.2512	3.2612	1.0850	2.2512	3.6271	2.3371	3.6271	4.1785		1.8413
H11	3.2612	2.2512	2.5431	1.0850	2.2512	4.1785	3.6271	2.3371	3.6271	1.8413

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	94.117	C1	C2	C4	94.117
C1	C2	C5	57.704	C1	C5	C2	57.704
C1	C5	C3	94.117	C1	C5	C4	94.117
C2	C1	C5	64.592	C2	C1	H6	116.566
C2	C1	H7	116.566	C2	C3	C5	64.592
C2	C3	H8	116.566	C2	C3	H9	116.566
C2	C4	C5	64.592	C2	C4	H10	116.566
C2	C4	H11	116.566	C3	C2	C4	94.117
C3	C2	C5	57.704	C3	C5	C4	94.117
C4	C2	C5	57.704	C5	C1	H6	116.566
C5	C1	H7	116.566	C5	C3	H8	116.566
C5	C3	H9	116.566	C5	C4	H10	116.566
C5	C4	H11	116.566	H6	C1	H7	116.115
H8	C3	H9	116.115	H10	C4	H11	116.115

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: HSEh1PBE/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	-0.401
2	C	-0.135
3	C	-0.401
4	C	-0.401
5	C	-0.135
6	H	0.245
7	H	0.245
8	H	0.245
9	H	0.245
10	H	0.245
11	H	0.245

<r²>	84.434
(<r²>)^1/2	9.189

All results from a given calculation for C5H6 (Propellane)

using model chemistry: HSEh1PBE/3-21G*

States and conformations

All results from a given calculation for C₅H₆ (Propellane)