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	hartrees
Energy at 0K	-193.756691
Energy at 298.15K	-193.763047
HF Energy	-193.756691
Nuclear repulsion energy	162.802275

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3079	3035	0.00
2	A₁'	1519	1497	0.00
3	A₁'	1146	1130	0.00
4	A₁'	898	885	0.00
5	A₁"	893	880	0.00
6	A₂'	3158	3113	0.00
7	A₂'	949	936	0.00
8	A₂"	1091	1075	23.01
9	A₂"	635	626	103.70
10	E'	3159	3114	13.27
10	E'	3159	3114	13.27
11	E'	3076	3032	24.53
11	E'	3076	3032	24.53
12	E'	1467	1446	1.90
12	E'	1467	1446	1.90
13	E'	1206	1189	0.74
13	E'	1206	1189	0.74
14	E'	1089	1073	1.01
14	E'	1089	1073	1.01
15	E'	525	517	0.23
15	E'	525	517	0.23
16	E"	1136	1119	0.00
16	E"	1136	1119	0.00
17	E"	1042	1027	0.00
17	E"	1042	1027	0.00
18	E"	737	727	0.00
18	E"	737	727	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.300	0.000
C2	0.000	0.000	0.795
C3	1.125	-0.650	0.000
C4	-1.125	-0.650	0.000
C5	0.000	0.000	-0.795
H6	0.924	1.890	0.000
H7	-0.924	1.890	0.000
H8	1.175	-1.745	0.000
H9	2.099	-0.145	0.000
H10	-2.099	-0.145	0.000
H11	-1.175	-1.745	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5236	2.2509	2.2509	1.5236	1.0963	1.0963	3.2634	2.5479	2.5479	3.2634
C2	1.5236		1.5236	1.5236	1.5908	2.2491	2.2491	2.2491	2.2491	2.2491	2.2491
C3	2.2509	1.5236		2.2509	1.5236	2.5479	3.2634	1.0963	1.0963	3.2634	2.5479
C4	2.2509	1.5236	2.2509		1.5236	3.2634	2.5479	2.5479	3.2634	1.0963	1.0963
C5	1.5236	1.5908	1.5236	1.5236		2.2491	2.2491	2.2491	2.2491	2.2491	2.2491
H6	1.0963	2.2491	2.5479	3.2634	2.2491		1.8473	3.6438	2.3501	3.6438	4.1974
H7	1.0963	2.2491	3.2634	2.5479	2.2491	1.8473		4.1974	3.6438	2.3501	3.6438
H8	3.2634	2.2491	1.0963	2.5479	2.2491	3.6438	4.1974		1.8473	3.6438	2.3501
H9	2.5479	2.2491	1.0963	3.2634	2.2491	2.3501	3.6438	1.8473		4.1974	3.6438
H10	2.5479	2.2491	3.2634	1.0963	2.2491	3.6438	2.3501	3.6438	4.1974		1.8473
H11	3.2634	2.2491	2.5479	1.0963	2.2491	4.1974	3.6438	2.3501	3.6438	1.8473

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.234	C1	C2	C4	95.234
C1	C2	C5	58.532	C1	C5	C2	58.532
C1	C5	C3	95.234	C1	C5	C4	95.234
C2	C1	C5	62.937	C2	C1	H6	117.352
C2	C1	H7	117.352	C2	C3	C5	62.937
C2	C3	H8	117.352	C2	C3	H9	117.352
C2	C4	C5	62.937	C2	C4	H10	117.352
C2	C4	H11	117.352	C3	C2	C4	95.234
C3	C2	C5	58.532	C3	C5	C4	95.234
C4	C2	C5	58.532	C5	C1	H6	117.352
C5	C1	H7	117.352	C5	C3	H8	117.352
C5	C3	H9	117.352	C5	C4	H10	117.352
C5	C4	H11	117.352	H6	C1	H7	114.813
H8	C3	H9	114.813	H10	C4	H11	114.813

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: PBEPBE/6-31G*

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	-0.393
2	C	0.079
3	C	-0.393
4	C	-0.393
5	C	0.079
6	H	0.170
7	H	0.170
8	H	0.170
9	H	0.170
10	H	0.170
11	H	0.170

<r²>	83.316
(<r²>)^1/2	9.128

All results from a given calculation for C5H6 (Propellane)

using model chemistry: PBEPBE/6-31G*

States and conformations

All results from a given calculation for C₅H₆ (Propellane)