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	hartrees
Energy at 0K	-193.841986
Energy at 298.15K	-193.848475
HF Energy	-193.841986
Nuclear repulsion energy	164.253799

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3147	3022	0.00
2	A₁'	1540	1479	0.00
3	A₁'	1193	1145	0.00
4	A₁'	938	901	0.00
5	A₁"	921	884	0.00
6	A₂'	3234	3106	0.00
7	A₂'	961	923	0.00
8	A₂"	1116	1072	28.71
9	A₂"	640	615	133.69
10	E'	3235	3107	10.32
10	E'	3235	3107	10.31
11	E'	3143	3019	22.26
11	E'	3143	3019	22.25
12	E'	1487	1428	3.64
12	E'	1487	1428	3.64
13	E'	1248	1198	2.01
13	E'	1248	1198	2.01
14	E'	1113	1069	1.27
14	E'	1113	1069	1.27
15	E'	535	513	0.15
15	E'	535	513	0.15
16	E"	1167	1121	0.00
16	E"	1167	1121	0.00
17	E"	1072	1029	0.00
17	E"	1072	1029	0.00
18	E"	757	727	0.00
18	E"	757	727	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.293	0.000
C2	0.000	0.000	0.781
C3	1.120	-0.646	0.000
C4	-1.120	-0.646	0.000
C5	0.000	0.000	-0.781
H6	0.917	1.874	0.000
H7	-0.917	1.874	0.000
H8	1.164	-1.731	0.000
H9	2.081	-0.143	0.000
H10	-2.081	-0.143	0.000
H11	-1.164	-1.731	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5106	2.2395	2.2395	1.5106	1.0855	1.0855	3.2404	2.5283	2.5283	3.2404
C2	1.5106		1.5106	1.5106	1.5623	2.2275	2.2275	2.2275	2.2275	2.2275	2.2275
C3	2.2395	1.5106		2.2395	1.5106	2.5283	3.2404	1.0855	1.0855	3.2404	2.5283
C4	2.2395	1.5106	2.2395		1.5106	3.2404	2.5283	2.5283	3.2404	1.0855	1.0855
C5	1.5106	1.5623	1.5106	1.5106		2.2275	2.2275	2.2275	2.2275	2.2275	2.2275
H6	1.0855	2.2275	2.5283	3.2404	2.2275		1.8342	3.6132	2.3281	3.6132	4.1624
H7	1.0855	2.2275	3.2404	2.5283	2.2275	1.8342		4.1624	3.6132	2.3281	3.6132
H8	3.2404	2.2275	1.0855	2.5283	2.2275	3.6132	4.1624		1.8342	3.6132	2.3281
H9	2.5283	2.2275	1.0855	3.2404	2.2275	2.3281	3.6132	1.8342		4.1624	3.6132
H10	2.5283	2.2275	3.2404	1.0855	2.2275	3.6132	2.3281	3.6132	4.1624		1.8342
H11	3.2404	2.2275	2.5283	1.0855	2.2275	4.1624	3.6132	2.3281	3.6132	1.8342

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.676	C1	C2	C4	95.676
C1	C2	C5	58.862	C1	C5	C2	58.862
C1	C5	C3	95.676	C1	C5	C4	95.676
C2	C1	C5	62.276	C2	C1	H6	117.248
C2	C1	H7	117.248	C2	C3	C5	62.276
C2	C3	H8	117.248	C2	C3	H9	117.248
C2	C4	C5	62.276	C2	C4	H10	117.248
C2	C4	H11	117.248	C3	C2	C4	95.676
C3	C2	C5	58.862	C3	C5	C4	95.676
C4	C2	C5	58.862	C5	C1	H6	117.248
C5	C1	H7	117.248	C5	C3	H8	117.248
C5	C3	H9	117.248	C5	C4	H10	117.248
C5	C4	H11	117.248	H6	C1	H7	115.323
H8	C3	H9	115.324	H10	C4	H11	115.324

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: HSEh1PBE/6-311G**

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	-0.225
2	C	-0.082
3	C	-0.225
4	C	-0.225
5	C	-0.082
6	H	0.140
7	H	0.140
8	H	0.140
9	H	0.140
10	H	0.140
11	H	0.140

<r²>	82.516
(<r²>)^1/2	9.084

All results from a given calculation for C5H6 (Propellane)

using model chemistry: HSEh1PBE/6-311G**

States and conformations

All results from a given calculation for C₅H₆ (Propellane)