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	hartrees
Energy at 0K	-193.973932
Energy at 298.15K	-193.980442
HF Energy	-193.973932
Nuclear repulsion energy	164.415849

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3152	3152	0.00
2	A₁'	1560	1560	0.00
3	A₁'	1212	1212	0.00
4	A₁'	953	953	0.00
5	A₁"	922	922	0.00
6	A₂'	3238	3238	0.00
7	A₂'	975	975	0.00
8	A₂"	1119	1119	29.73
9	A₂"	641	641	137.40
10	E'	3240	3240	7.17
10	E'	3240	3240	7.14
11	E'	3148	3148	18.19
11	E'	3148	3148	17.95
12	E'	1509	1509	2.34
12	E'	1509	1509	2.35
13	E'	1267	1267	2.34
13	E'	1267	1267	2.32
14	E'	1122	1122	1.49
14	E'	1122	1122	1.51
15	E'	543	543	0.16
15	E'	543	543	0.16
16	E"	1178	1178	0.00
16	E"	1178	1178	0.00
17	E"	1074	1074	0.00
17	E"	1074	1074	0.00
18	E"	767	767	0.00
18	E"	767	767	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.294	0.000
C2	0.000	0.000	0.776
C3	1.121	-0.647	0.000
C4	-1.121	-0.647	0.000
C5	0.000	0.000	-0.776
H6	0.916	1.874	0.000
H7	-0.916	1.874	0.000
H8	1.165	-1.730	0.000
H9	2.081	-0.143	0.000
H10	-2.081	-0.143	0.000
H11	-1.165	-1.730	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5092	2.2420	2.2420	1.5092	1.0840	1.0840	3.2412	2.5293	2.5293	3.2412
C2	1.5092		1.5092	1.5092	1.5519	2.2254	2.2254	2.2254	2.2254	2.2254	2.2254
C3	2.2420	1.5092		2.2420	1.5092	2.5293	3.2412	1.0840	1.0840	3.2412	2.5293
C4	2.2420	1.5092	2.2420		1.5092	3.2412	2.5293	2.5293	3.2412	1.0840	1.0840
C5	1.5092	1.5519	1.5092	1.5092		2.2254	2.2254	2.2254	2.2254	2.2254	2.2254
H6	1.0840	2.2254	2.5293	3.2412	2.2254		1.8324	3.6127	2.3292	3.6127	4.1617
H7	1.0840	2.2254	3.2412	2.5293	2.2254	1.8324		4.1617	3.6127	2.3292	3.6127
H8	3.2412	2.2254	1.0840	2.5293	2.2254	3.6127	4.1617		1.8324	3.6127	2.3292
H9	2.5293	2.2254	1.0840	3.2412	2.2254	2.3292	3.6127	1.8324		4.1617	3.6127
H10	2.5293	2.2254	3.2412	1.0840	2.2254	3.6127	2.3292	3.6127	4.1617		1.8324
H11	3.2412	2.2254	2.5293	1.0840	2.2254	4.1617	3.6127	2.3292	3.6127	1.8324

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.938	C1	C2	C4	95.938
C1	C2	C5	59.058	C1	C5	C2	59.058
C1	C5	C3	95.938	C1	C5	C4	95.938
C2	C1	C5	61.883	C2	C1	H6	117.283
C2	C1	H7	117.283	C2	C3	C5	61.883
C2	C3	H8	117.283	C2	C3	H9	117.283
C2	C4	C5	61.883	C2	C4	H10	117.283
C2	C4	H11	117.283	C3	C2	C4	95.938
C3	C2	C5	59.058	C3	C5	C4	95.938
C4	C2	C5	59.058	C5	C1	H6	117.283
C5	C1	H7	117.283	C5	C3	H8	117.283
C5	C3	H9	117.283	C5	C4	H10	117.283
C5	C4	H11	117.283	H6	C1	H7	115.389
H8	C3	H9	115.389	H10	C4	H11	115.389

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: M06-2X/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	-0.487
2	C	0.010
3	C	-0.487
4	C	-0.487
5	C	0.010
6	H	0.240
7	H	0.240
8	H	0.240
9	H	0.240
10	H	0.240
11	H	0.240

<r²>	82.622
(<r²>)^1/2	9.090

All results from a given calculation for C5H6 (Propellane)

using model chemistry: M06-2X/6-311G*

States and conformations

All results from a given calculation for C₅H₆ (Propellane)