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	hartrees
Energy at 0K	-193.953816
Energy at 298.15K	-193.960286
HF Energy	-193.953816
Nuclear repulsion energy	163.947748

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3151	3020	0.00
2	A₁'	1552	1488	0.00
3	A₁'	1181	1131	0.00
4	A₁'	927	888	0.00
5	A₁"	919	880	0.00
6	A₂'	3236	3101	0.00
7	A₂'	968	928	0.00
8	A₂"	1125	1079	22.65
9	A₂"	642	615	120.62
10	E'	3238	3103	11.23
10	E'	3238	3103	11.23
11	E'	3147	3016	23.72
11	E'	3147	3016	23.71
12	E'	1501	1438	2.11
12	E'	1501	1438	2.11
13	E'	1245	1193	1.13
13	E'	1245	1193	1.13
14	E'	1115	1068	1.12
14	E'	1115	1068	1.12
15	E'	537	514	0.26
15	E'	537	514	0.26
16	E"	1169	1120	0.00
16	E"	1169	1120	0.00
17	E"	1077	1033	0.00
17	E"	1077	1033	0.00
18	E"	757	725	0.00
18	E"	757	725	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.294	0.000
C2	0.000	0.000	0.785
C3	1.120	-0.647	0.000
C4	-1.120	-0.647	0.000
C5	0.000	0.000	-0.785
H6	0.917	1.879	0.000
H7	-0.917	1.879	0.000
H8	1.169	-1.733	0.000
H9	2.085	-0.146	0.000
H10	-2.085	-0.146	0.000
H11	-1.169	-1.733	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5132	2.2408	2.2408	1.5132	1.0874	1.0874	3.2448	2.5340	2.5340	3.2448
C2	1.5132		1.5132	1.5132	1.5699	2.2330	2.2330	2.2330	2.2330	2.2330	2.2330
C3	2.2408	1.5132		2.2408	1.5132	2.5340	3.2448	1.0874	1.0874	3.2448	2.5340
C4	2.2408	1.5132	2.2408		1.5132	3.2448	2.5340	2.5340	3.2448	1.0874	1.0874
C5	1.5132	1.5699	1.5132	1.5132		2.2330	2.2330	2.2330	2.2330	2.2330	2.2330
H6	1.0874	2.2330	2.5340	3.2448	2.2330		1.8330	3.6209	2.3378	3.6209	4.1709
H7	1.0874	2.2330	3.2448	2.5340	2.2330	1.8330		4.1709	3.6209	2.3378	3.6209
H8	3.2448	2.2330	1.0874	2.5340	2.2330	3.6209	4.1709		1.8330	3.6209	2.3378
H9	2.5340	2.2330	1.0874	3.2448	2.2330	2.3378	3.6209	1.8330		4.1709	3.6209
H10	2.5340	2.2330	3.2448	1.0874	2.2330	3.6209	2.3378	3.6209	4.1709		1.8330
H11	3.2448	2.2330	2.5340	1.0874	2.2330	4.1709	3.6209	2.3378	3.6209	1.8330

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.530	C1	C2	C4	95.530
C1	C2	C5	58.753	C1	C5	C2	58.753
C1	C5	C3	95.530	C1	C5	C4	95.530
C2	C1	C5	62.495	C2	C1	H6	117.393
C2	C1	H7	117.393	C2	C3	C5	62.495
C2	C3	H8	117.393	C2	C3	H9	117.393
C2	C4	C5	62.495	C2	C4	H10	117.393
C2	C4	H11	117.393	C3	C2	C4	95.530
C3	C2	C5	58.753	C3	C5	C4	95.530
C4	C2	C5	58.753	C5	C1	H6	117.393
C5	C1	H7	117.393	C5	C3	H8	117.393
C5	C3	H9	117.393	C5	C4	H10	117.393
C5	C4	H11	117.393	H6	C1	H7	114.884
H8	C3	H9	114.884	H10	C4	H11	114.884

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	-0.311
2	C	0.036
3	C	-0.311
4	C	-0.311
5	C	0.036
6	H	0.144
7	H	0.144
8	H	0.144
9	H	0.144
10	H	0.144
11	H	0.144

<r²>	82.400
(<r²>)^1/2	9.077

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)