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	hartrees
Energy at 0K	-191.632566
Energy at 298.15K	-191.638825
HF Energy	-191.632566
Nuclear repulsion energy	159.596407

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3385	3021	0.00
2	A₁'	1658	1479	0.00
3	A₁'	1163	1037	0.00
4	A₁'	940	839	0.00
5	A₁"	1022	912	0.00
6	A₂'	3529	3150	0.00
7	A₂'	997	890	0.00
8	A₂"	1243	1109	16.09
9	A₂"	658	587	71.38
10	E'	3533	3153	0.51
10	E'	3533	3153	0.51
11	E'	3383	3019	1.28
11	E'	3383	3019	1.28
12	E'	1618	1444	0.00
12	E'	1618	1444	0.00
13	E'	1281	1144	0.19
13	E'	1281	1144	0.19
14	E'	1142	1019	4.32
14	E'	1142	1019	4.32
15	E'	549	490	0.18
15	E'	549	490	0.18
16	E"	1230	1097	0.00
16	E"	1230	1097	0.00
17	E"	1179	1052	0.00
17	E"	1179	1052	0.00
18	E"	814	726	0.00
18	E"	814	726	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.308	0.000
C2	0.000	0.000	0.853
C3	1.133	-0.654	0.000
C4	-1.133	-0.654	0.000
C5	0.000	0.000	-0.853
H6	0.923	1.905	0.000
H7	-0.923	1.905	0.000
H8	1.189	-1.752	0.000
H9	2.111	-0.154	0.000
H10	-2.111	-0.154	0.000
H11	-1.189	-1.752	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5617	2.2659	2.2659	1.5617	1.0991	1.0991	3.2828	2.5681	2.5681	3.2828
C2	1.5617		1.5617	1.5617	1.7059	2.2824	2.2824	2.2824	2.2824	2.2824	2.2824
C3	2.2659	1.5617		2.2659	1.5617	2.5681	3.2828	1.0991	1.0991	3.2828	2.5681
C4	2.2659	1.5617	2.2659		1.5617	3.2828	2.5681	2.5681	3.2828	1.0991	1.0991
C5	1.5617	1.7059	1.5617	1.5617		2.2824	2.2824	2.2824	2.2824	2.2824	2.2824
H6	1.0991	2.2824	2.5681	3.2828	2.2824		1.8454	3.6668	2.3774	3.6668	4.2229
H7	1.0991	2.2824	3.2828	2.5681	2.2824	1.8454		4.2229	3.6668	2.3774	3.6668
H8	3.2828	2.2824	1.0991	2.5681	2.2824	3.6668	4.2229		1.8454	3.6668	2.3774
H9	2.5681	2.2824	1.0991	3.2828	2.2824	2.3774	3.6668	1.8454		4.2229	3.6668
H10	2.5681	2.2824	3.2828	1.0991	2.2824	3.6668	2.3774	3.6668	4.2229		1.8454
H11	3.2828	2.2824	2.5681	1.0991	2.2824	4.2229	3.6668	2.3774	3.6668	1.8454

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	93.013	C1	C2	C4	93.013
C1	C2	C5	56.896	C1	C5	C2	56.896
C1	C5	C3	93.013	C1	C5	C4	93.013
C2	C1	C5	66.209	C2	C1	H6	117.072
C2	C1	H7	117.072	C2	C3	C5	66.209
C2	C3	H8	117.072	C2	C3	H9	117.072
C2	C4	C5	66.209	C2	C4	H10	117.072
C2	C4	H11	117.072	C3	C2	C4	93.013
C3	C2	C5	56.896	C3	C5	C4	93.013
C4	C2	C5	56.896	C5	C1	H6	117.072
C5	C1	H7	117.072	C5	C3	H8	117.072
C5	C3	H9	117.072	C5	C4	H10	117.072
C5	C4	H11	117.072	H6	C1	H7	114.184
H8	C3	H9	114.184	H10	C4	H11	114.184

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: B3LYP/STO-3G

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	-0.145
2	C	-0.050
3	C	-0.145
4	C	-0.145
5	C	-0.050
6	H	0.089
7	H	0.089
8	H	0.089
9	H	0.089
10	H	0.089
11	H	0.089

<r²>	84.322
(<r²>)^1/2	9.183

All results from a given calculation for C5H6 (Propellane)

using model chemistry: B3LYP/STO-3G

States and conformations

All results from a given calculation for C₅H₆ (Propellane)