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	hartrees
Energy at 0K	-194.072874
Energy at 298.15K	-194.079291
HF Energy	-194.072874
Nuclear repulsion energy	163.876737

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3127	3024	0.00
2	A₁'	1543	1492	0.00
3	A₁'	1155	1116	0.00
4	A₁'	917	887	0.00
5	A₁"	919	889	0.00
6	A₂'	3206	3100	0.00
7	A₂'	969	937	0.00
8	A₂"	1119	1082	24.65
9	A₂"	600	580	127.99
10	E'	3208	3102	10.35
10	E'	3208	3102	10.35
11	E'	3122	3019	22.51
11	E'	3122	3019	22.50
12	E'	1495	1446	2.94
12	E'	1495	1446	2.94
13	E'	1222	1182	1.09
13	E'	1222	1182	1.09
14	E'	1101	1065	1.23
14	E'	1101	1065	1.23
15	E'	537	519	0.13
15	E'	537	519	0.13
16	E"	1151	1113	0.00
16	E"	1151	1113	0.00
17	E"	1078	1043	0.00
17	E"	1078	1043	0.00
18	E"	711	687	0.00
18	E"	711	687	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.298	0.000
C2	0.000	0.000	0.783
C3	1.124	-0.649	0.000
C4	-1.124	-0.649	0.000
C5	0.000	0.000	-0.783
H6	0.913	1.878	0.000
H7	-0.913	1.878	0.000
H8	1.170	-1.730	0.000
H9	2.083	-0.148	0.000
H10	-2.083	-0.148	0.000
H11	-1.170	-1.730	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5157	2.2473	2.2473	1.5157	1.0822	1.0822	3.2457	2.5357	2.5357	3.2457
C2	1.5157		1.5157	1.5157	1.5668	2.2306	2.2306	2.2306	2.2306	2.2306	2.2306
C3	2.2473	1.5157		2.2473	1.5157	2.5357	3.2457	1.0822	1.0822	3.2457	2.5357
C4	2.2473	1.5157	2.2473		1.5157	3.2457	2.5357	2.5357	3.2457	1.0822	1.0822
C5	1.5157	1.5668	1.5157	1.5157		2.2306	2.2306	2.2306	2.2306	2.2306	2.2306
H6	1.0822	2.2306	2.5357	3.2457	2.2306		1.8264	3.6173	2.3400	3.6173	4.1664
H7	1.0822	2.2306	3.2457	2.5357	2.2306	1.8264		4.1664	3.6173	2.3400	3.6173
H8	3.2457	2.2306	1.0822	2.5357	2.2306	3.6173	4.1664		1.8264	3.6173	2.3400
H9	2.5357	2.2306	1.0822	3.2457	2.2306	2.3400	3.6173	1.8264		4.1664	3.6173
H10	2.5357	2.2306	3.2457	1.0822	2.2306	3.6173	2.3400	3.6173	4.1664		1.8264
H11	3.2457	2.2306	2.5357	1.0822	2.2306	4.1664	3.6173	2.3400	3.6173	1.8264

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.698	C1	C2	C4	95.698
C1	C2	C5	58.878	C1	C5	C2	58.878
C1	C5	C3	95.698	C1	C5	C4	95.698
C2	C1	C5	62.244	C2	C1	H6	117.347
C2	C1	H7	117.347	C2	C3	C5	62.244
C2	C3	H8	117.347	C2	C3	H9	117.347
C2	C4	C5	62.244	C2	C4	H10	117.347
C2	C4	H11	117.347	C3	C2	C4	95.698
C3	C2	C5	58.878	C3	C5	C4	95.698
C4	C2	C5	58.878	C5	C1	H6	117.347
C5	C1	H7	117.347	C5	C3	H8	117.347
C5	C3	H9	117.347	C5	C4	H10	117.347
C5	C4	H11	117.347	H6	C1	H7	115.094
H8	C3	H9	115.094	H10	C4	H11	115.094

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: B3LYP/6-311+G(3df,2p)

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	-0.408
2	C	0.135
3	C	-0.408
4	C	-0.408
5	C	0.135
6	H	0.159
7	H	0.159
8	H	0.159
9	H	0.159
10	H	0.159
11	H	0.159

<r²>	83.099
(<r²>)^1/2	9.116

All results from a given calculation for C5H6 (Propellane)

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₅H₆ (Propellane)