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	hartrees
Energy at 0K	-193.960048
Energy at 298.15K	-193.966491
HF Energy	-193.960048
Nuclear repulsion energy	163.862545

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3143	3021	0.00
2	A₁'	1534	1474	0.00
3	A₁'	1172	1126	0.00
4	A₁'	928	893	0.00
5	A₁"	914	878	0.00
6	A₂'	3229	3104	0.00
7	A₂'	952	915	0.00
8	A₂"	1116	1073	18.13
9	A₂"	631	606	126.92
10	E'	3231	3106	9.33
10	E'	3231	3106	9.33
11	E'	3139	3018	24.01
11	E'	3139	3018	24.01
12	E'	1481	1424	2.23
12	E'	1481	1424	2.23
13	E'	1235	1187	1.63
13	E'	1235	1187	1.63
14	E'	1106	1064	1.03
14	E'	1106	1064	1.03
15	E'	529	509	0.19
15	E'	529	509	0.19
16	E"	1160	1115	0.00
16	E"	1160	1115	0.00
17	E"	1069	1027	0.00
17	E"	1069	1027	0.00
18	E"	749	720	0.00
18	E"	749	720	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.295	0.000
C2	0.000	0.000	0.786
C3	1.121	-0.647	0.000
C4	-1.121	-0.647	0.000
C5	0.000	0.000	-0.786
H6	0.917	1.878	0.000
H7	-0.917	1.878	0.000
H8	1.168	-1.733	0.000
H9	2.085	-0.145	0.000
H10	-2.085	-0.145	0.000
H11	-1.168	-1.733	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5146	2.2426	2.2426	1.5146	1.0865	1.0865	3.2451	2.5337	2.5337	3.2451
C2	1.5146		1.5146	1.5146	1.5719	2.2327	2.2327	2.2327	2.2327	2.2327	2.2327
C3	2.2426	1.5146		2.2426	1.5146	2.5337	3.2451	1.0865	1.0865	3.2451	2.5337
C4	2.2426	1.5146	2.2426		1.5146	3.2451	2.5337	2.5337	3.2451	1.0865	1.0865
C5	1.5146	1.5719	1.5146	1.5146		2.2327	2.2327	2.2327	2.2327	2.2327	2.2327
H6	1.0865	2.2327	2.5337	3.2451	2.2327		1.8332	3.6196	2.3363	3.6196	4.1695
H7	1.0865	2.2327	3.2451	2.5337	2.2327	1.8332		4.1695	3.6196	2.3363	3.6196
H8	3.2451	2.2327	1.0865	2.5337	2.2327	3.6196	4.1695		1.8332	3.6196	2.3363
H9	2.5337	2.2327	1.0865	3.2451	2.2327	2.3363	3.6196	1.8332		4.1695	3.6196
H10	2.5337	2.2327	3.2451	1.0865	2.2327	3.6196	2.3363	3.6196	4.1695		1.8332
H11	3.2451	2.2327	2.5337	1.0865	2.2327	4.1695	3.6196	2.3363	3.6196	1.8332

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.515	C1	C2	C4	95.515
C1	C2	C5	58.741	C1	C5	C2	58.741
C1	C5	C3	95.515	C1	C5	C4	95.515
C2	C1	C5	62.518	C2	C1	H6	117.320
C2	C1	H7	117.320	C2	C3	C5	62.518
C2	C3	H8	117.320	C2	C3	H9	117.320
C2	C4	C5	62.518	C2	C4	H10	117.320
C2	C4	H11	117.320	C3	C2	C4	95.515
C3	C2	C5	58.741	C3	C5	C4	95.515
C4	C2	C5	58.741	C5	C1	H6	117.320
C5	C1	H7	117.320	C5	C3	H8	117.320
C5	C3	H9	117.320	C5	C4	H10	117.320
C5	C4	H11	117.320	H6	C1	H7	115.054
H8	C3	H9	115.054	H10	C4	H11	115.054

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: B3PW91/6-31G(2df,p)

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	-0.304
2	C	0.019
3	C	-0.304
4	C	-0.304
5	C	0.019
6	H	0.146
7	H	0.146
8	H	0.146
9	H	0.146
10	H	0.146
11	H	0.146

<r²>	82.408
(<r²>)^1/2	9.078

All results from a given calculation for C5H6 (Propellane)

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₆ (Propellane)