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	hartrees
Energy at 0K	-193.982635
Energy at 298.15K	-193.989112
HF Energy	-193.982635
Nuclear repulsion energy	164.885029

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3161	3025	0.00
2	A₁'	1537	1470	0.00
3	A₁'	1192	1141	0.00
4	A₁'	940	899	0.00
5	A₁"	930	890	0.00
6	A₂'	3249	3109	0.00
7	A₂'	958	917	0.00
8	A₂"	1122	1074	27.14
9	A₂"	641	614	138.14
10	E'	3251	3111	9.54
10	E'	3251	3111	9.53
11	E'	3158	3022	22.52
11	E'	3158	3022	22.51
12	E'	1488	1424	3.13
12	E'	1488	1424	3.13
13	E'	1248	1194	2.08
13	E'	1248	1194	2.08
14	E'	1110	1062	1.11
14	E'	1110	1062	1.11
15	E'	520	498	0.17
15	E'	520	498	0.17
16	E"	1174	1124	0.00
16	E"	1174	1124	0.00
17	E"	1079	1033	0.00
17	E"	1079	1033	0.00
18	E"	760	727	0.00
18	E"	760	727	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.288	0.000
C2	0.000	0.000	0.778
C3	1.116	-0.644	0.000
C4	-1.116	-0.644	0.000
C5	0.000	0.000	-0.778
H6	0.915	1.865	0.000
H7	-0.915	1.865	0.000
H8	1.158	-1.725	0.000
H9	2.073	-0.141	0.000
H10	-2.073	-0.141	0.000
H11	-1.158	-1.725	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5049	2.2316	2.2316	1.5049	1.0815	1.0815	3.2282	2.5178	2.5178	3.2282
C2	1.5049		1.5049	1.5049	1.5554	2.2185	2.2185	2.2185	2.2185	2.2185	2.2185
C3	2.2316	1.5049		2.2316	1.5049	2.5178	3.2282	1.0815	1.0815	3.2282	2.5178
C4	2.2316	1.5049	2.2316		1.5049	3.2282	2.5178	2.5178	3.2282	1.0815	1.0815
C5	1.5049	1.5554	1.5049	1.5049		2.2185	2.2185	2.2185	2.2185	2.2185	2.2185
H6	1.0815	2.2185	2.5178	3.2282	2.2185		1.8294	3.5986	2.3165	3.5986	4.1458
H7	1.0815	2.2185	3.2282	2.5178	2.2185	1.8294		4.1458	3.5986	2.3165	3.5986
H8	3.2282	2.2185	1.0815	2.5178	2.2185	3.5986	4.1458		1.8294	3.5986	2.3165
H9	2.5178	2.2185	1.0815	3.2282	2.2185	2.3165	3.5986	1.8294		4.1458	3.5986
H10	2.5178	2.2185	3.2282	1.0815	2.2185	3.5986	2.3165	3.5986	4.1458		1.8294
H11	3.2282	2.2185	2.5178	1.0815	2.2185	4.1458	3.5986	2.3165	3.5986	1.8294

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.707	C1	C2	C4	95.707
C1	C2	C5	58.885	C1	C5	C2	58.885
C1	C5	C3	95.707	C1	C5	C4	95.707
C2	C1	C5	62.230	C2	C1	H6	117.182
C2	C1	H7	117.182	C2	C3	C5	62.230
C2	C3	H8	117.182	C2	C3	H9	117.182
C2	C4	C5	62.230	C2	C4	H10	117.182
C2	C4	H11	117.182	C3	C2	C4	95.707
C3	C2	C5	58.885	C3	C5	C4	95.707
C4	C2	C5	58.885	C5	C1	H6	117.182
C5	C1	H7	117.182	C5	C3	H8	117.182
C5	C3	H9	117.182	C5	C4	H10	117.182
C5	C4	H11	117.182	H6	C1	H7	115.504
H8	C3	H9	115.504	H10	C4	H11	115.504

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: B1B95/TZVP

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	-0.486
2	C	0.279
3	C	-0.486
4	C	-0.486
5	C	0.279
6	H	0.150
7	H	0.150
8	H	0.150
9	H	0.150
10	H	0.150
11	H	0.150

<r²>	82.025
(<r²>)^1/2	9.057

All results from a given calculation for C5H6 (Propellane)

using model chemistry: B1B95/TZVP

States and conformations

All results from a given calculation for C₅H₆ (Propellane)