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	hartrees
Energy at 0K	-193.806371
Energy at 298.15K	-193.812877
HF Energy	-193.806371
Nuclear repulsion energy	164.303402

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3163	3019	0.00
2	A₁'	1555	1484	0.00
3	A₁'	1197	1143	0.00
4	A₁'	939	896	0.00
5	A₁"	923	881	0.00
6	A₂'	3251	3102	0.00
7	A₂'	971	926	0.00
8	A₂"	1130	1078	22.02
9	A₂"	654	624	124.41
10	E'	3252	3103	10.11
10	E'	3252	3103	10.11
11	E'	3160	3016	21.92
11	E'	3160	3016	21.91
12	E'	1503	1434	2.31
12	E'	1503	1434	2.31
13	E'	1259	1202	1.51
13	E'	1259	1202	1.51
14	E'	1122	1071	1.07
14	E'	1122	1071	1.07
15	E'	540	515	0.28
15	E'	540	515	0.28
16	E"	1179	1125	0.00
16	E"	1179	1125	0.00
17	E"	1081	1032	0.00
17	E"	1081	1032	0.00
18	E"	772	736	0.00
18	E"	772	736	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.291	0.000
C2	0.000	0.000	0.782
C3	1.118	-0.646	0.000
C4	-1.118	-0.646	0.000
C5	0.000	0.000	-0.782
H6	0.917	1.875	0.000
H7	-0.917	1.875	0.000
H8	1.166	-1.732	0.000
H9	2.083	-0.144	0.000
H10	-2.083	-0.144	0.000
H11	-1.166	-1.732	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5094	2.2366	2.2366	1.5094	1.0871	1.0871	3.2400	2.5290	2.5290	3.2400
C2	1.5094		1.5094	1.5094	1.5631	2.2290	2.2290	2.2290	2.2290	2.2290	2.2290
C3	2.2366	1.5094		2.2366	1.5094	2.5290	3.2400	1.0871	1.0871	3.2400	2.5290
C4	2.2366	1.5094	2.2366		1.5094	3.2400	2.5290	2.5290	3.2400	1.0871	1.0871
C5	1.5094	1.5631	1.5094	1.5094		2.2290	2.2290	2.2290	2.2290	2.2290	2.2290
H6	1.0871	2.2290	2.5290	3.2400	2.2290		1.8338	3.6156	2.3313	3.6156	4.1650
H7	1.0871	2.2290	3.2400	2.5290	2.2290	1.8338		4.1650	3.6156	2.3313	3.6156
H8	3.2400	2.2290	1.0871	2.5290	2.2290	3.6156	4.1650		1.8338	3.6156	2.3313
H9	2.5290	2.2290	1.0871	3.2400	2.2290	2.3313	3.6156	1.8338		4.1650	3.6156
H10	2.5290	2.2290	3.2400	1.0871	2.2290	3.6156	2.3313	3.6156	4.1650		1.8338
H11	3.2400	2.2290	2.5290	1.0871	2.2290	4.1650	3.6156	2.3313	3.6156	1.8338

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.616	C1	C2	C4	95.616
C1	C2	C5	58.817	C1	C5	C2	58.817
C1	C5	C3	95.616	C1	C5	C4	95.616
C2	C1	C5	62.367	C2	C1	H6	117.361
C2	C1	H7	117.361	C2	C3	C5	62.367
C2	C3	H8	117.361	C2	C3	H9	117.361
C2	C4	C5	62.367	C2	C4	H10	117.361
C2	C4	H11	117.361	C3	C2	C4	95.616
C3	C2	C5	58.817	C3	C5	C4	95.616
C4	C2	C5	58.817	C5	C1	H6	117.361
C5	C1	H7	117.361	C5	C3	H8	117.361
C5	C3	H9	117.361	C5	C4	H10	117.361
C5	C4	H11	117.361	H6	C1	H7	115.010
H8	C3	H9	115.010	H10	C4	H11	115.010

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: HSEh1PBE/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	-0.314
2	C	0.037
3	C	-0.314
4	C	-0.314
5	C	0.037
6	H	0.145
7	H	0.145
8	H	0.145
9	H	0.145
10	H	0.145
11	H	0.145

<r²>	82.185
(<r²>)^1/2	9.066

All results from a given calculation for C5H6 (Propellane)

using model chemistry: HSEh1PBE/6-31G**

States and conformations

All results from a given calculation for C₅H₆ (Propellane)