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	hartrees
Energy at 0K	-194.008597
Energy at 298.15K	-194.015057
HF Energy	-194.008597
Nuclear repulsion energy	164.315841

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3137	3017	0.00
2	A₁'	1535	1476	0.00
3	A₁'	1174	1129	0.00
4	A₁'	931	895	0.00
5	A₁"	918	883	0.00
6	A₂'	3221	3097	0.00
7	A₂'	959	923	0.00
8	A₂"	1113	1071	24.70
9	A₂"	627	603	131.18
10	E'	3222	3098	8.98
10	E'	3222	3098	8.98
11	E'	3134	3013	22.55
11	E'	3134	3013	22.54
12	E'	1484	1427	3.33
12	E'	1484	1427	3.33
13	E'	1234	1186	1.70
13	E'	1234	1186	1.70
14	E'	1107	1065	1.12
14	E'	1107	1065	1.12
15	E'	531	511	0.15
15	E'	531	511	0.15
16	E"	1158	1114	0.00
16	E"	1158	1114	0.00
17	E"	1071	1030	0.00
17	E"	1071	1030	0.00
18	E"	741	713	0.00
18	E"	741	713	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	-0.647	0.000
C4	-1.120	-0.647	0.000
C5	0.000	0.000	-0.781
H6	0.915	1.873	0.000
H7	-0.915	1.873	0.000
H8	1.164	-1.729	0.000
H9	2.080	-0.144	0.000
H10	-2.080	-0.144	0.000
H11	-1.164	-1.729	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5105	2.2397	2.2397	1.5105	1.0834	1.0834	3.2387	2.5277	2.5277	3.2387
C2	1.5105		1.5105	1.5105	1.5616	2.2260	2.2260	2.2260	2.2260	2.2260	2.2260
C3	2.2397	1.5105		2.2397	1.5105	2.5277	3.2387	1.0834	1.0834	3.2387	2.5277
C4	2.2397	1.5105	2.2397		1.5105	3.2387	2.5277	2.5277	3.2387	1.0834	1.0834
C5	1.5105	1.5616	1.5105	1.5105		2.2260	2.2260	2.2260	2.2260	2.2260	2.2260
H6	1.0834	2.2260	2.5277	3.2387	2.2260		1.8305	3.6105	2.3286	3.6105	4.1591
H7	1.0834	2.2260	3.2387	2.5277	2.2260	1.8305		4.1591	3.6105	2.3286	3.6105
H8	3.2387	2.2260	1.0834	2.5277	2.2260	3.6105	4.1591		1.8305	3.6105	2.3286
H9	2.5277	2.2260	1.0834	3.2387	2.2260	2.3286	3.6105	1.8305		4.1591	3.6105
H10	2.5277	2.2260	3.2387	1.0834	2.2260	3.6105	2.3286	3.6105	4.1591		1.8305
H11	3.2387	2.2260	2.5277	1.0834	2.2260	4.1591	3.6105	2.3286	3.6105	1.8305

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.695	C1	C2	C4	95.695
C1	C2	C5	58.876	C1	C5	C2	58.876
C1	C5	C3	95.695	C1	C5	C4	95.695
C2	C1	C5	62.248	C2	C1	H6	117.264
C2	C1	H7	117.264	C2	C3	C5	62.248
C2	C3	H8	117.264	C2	C3	H9	117.264
C2	C4	C5	62.248	C2	C4	H10	117.264
C2	C4	H11	117.264	C3	C2	C4	95.695
C3	C2	C5	58.876	C3	C5	C4	95.695
C4	C2	C5	58.876	C5	C1	H6	117.264
C5	C1	H7	117.264	C5	C3	H8	117.264
C5	C3	H9	117.264	C5	C4	H10	117.264
C5	C4	H11	117.264	H6	C1	H7	115.297
H8	C3	H9	115.297	H10	C4	H11	115.297

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: B3PW91/cc-pVTZ

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	-0.190
2	C	-0.008
3	C	-0.190
4	C	-0.190
5	C	-0.008
6	H	0.097
7	H	0.097
8	H	0.097
9	H	0.097
10	H	0.097
11	H	0.097

<r²>	82.442
(<r²>)^1/2	9.080

All results from a given calculation for C5H6 (Propellane)

using model chemistry: B3PW91/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₆ (Propellane)