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	hartrees
Energy at 0K	-194.076428
Energy at 298.15K	-194.082848
HF Energy	-194.076428
Nuclear repulsion energy	163.916595

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3131	3027	0.00
2	A₁'	1541	1490	0.00
3	A₁'	1153	1114	0.00
4	A₁'	918	887	0.00
5	A₁"	919	888	0.00
6	A₂'	3208	3101	0.00
7	A₂'	969	937	0.00
8	A₂"	1120	1083	24.09
9	A₂"	601	581	128.30
10	E'	3211	3104	10.94
10	E'	3211	3104	10.93
11	E'	3126	3022	23.89
11	E'	3126	3022	23.89
12	E'	1494	1445	2.70
12	E'	1494	1445	2.70
13	E'	1221	1181	1.10
13	E'	1221	1181	1.10
14	E'	1101	1065	1.22
14	E'	1101	1065	1.22
15	E'	533	515	0.15
15	E'	533	515	0.15
16	E"	1152	1113	0.00
16	E"	1152	1113	0.00
17	E"	1078	1042	0.00
17	E"	1078	1042	0.00
18	E"	712	689	0.00
18	E"	712	689	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.297	0.000
C2	0.000	0.000	0.784
C3	1.123	-0.648	0.000
C4	-1.123	-0.648	0.000
C5	0.000	0.000	-0.784
H6	0.913	1.877	0.000
H7	-0.913	1.877	0.000
H8	1.169	-1.729	0.000
H9	2.082	-0.148	0.000
H10	-2.082	-0.148	0.000
H11	-1.169	-1.729	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5153	2.2461	2.2461	1.5153	1.0820	1.0820	3.2442	2.5343	2.5343	3.2442
C2	1.5153		1.5153	1.5153	1.5678	2.2299	2.2299	2.2299	2.2299	2.2299	2.2299
C3	2.2461	1.5153		2.2461	1.5153	2.5343	3.2442	1.0820	1.0820	3.2442	2.5343
C4	2.2461	1.5153	2.2461		1.5153	3.2442	2.5343	2.5343	3.2442	1.0820	1.0820
C5	1.5153	1.5678	1.5153	1.5153		2.2299	2.2299	2.2299	2.2299	2.2299	2.2299
H6	1.0820	2.2299	2.5343	3.2442	2.2299		1.8263	3.6157	2.3383	3.6157	4.1646
H7	1.0820	2.2299	3.2442	2.5343	2.2299	1.8263		4.1646	3.6157	2.3383	3.6157
H8	3.2442	2.2299	1.0820	2.5343	2.2299	3.6157	4.1646		1.8263	3.6157	2.3383
H9	2.5343	2.2299	1.0820	3.2442	2.2299	2.3383	3.6157	1.8263		4.1646	3.6157
H10	2.5343	2.2299	3.2442	1.0820	2.2299	3.6157	2.3383	3.6157	4.1646		1.8263
H11	3.2442	2.2299	2.5343	1.0820	2.2299	4.1646	3.6157	2.3383	3.6157	1.8263

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.656	C1	C2	C4	95.656
C1	C2	C5	58.847	C1	C5	C2	58.847
C1	C5	C3	95.656	C1	C5	C4	95.656
C2	C1	C5	62.307	C2	C1	H6	117.329
C2	C1	H7	117.329	C2	C3	C5	62.307
C2	C3	H8	117.329	C2	C3	H9	117.329
C2	C4	C5	62.307	C2	C4	H10	117.329
C2	C4	H11	117.329	C3	C2	C4	95.656
C3	C2	C5	58.847	C3	C5	C4	95.656
C4	C2	C5	58.847	C5	C1	H6	117.329
C5	C1	H7	117.329	C5	C3	H8	117.329
C5	C3	H9	117.329	C5	C4	H10	117.329
C5	C4	H11	117.329	H6	C1	H7	115.114
H8	C3	H9	115.114	H10	C4	H11	115.114

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: B3LYPultrafine/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	-0.216
2	C	0.026
3	C	-0.216
4	C	-0.216
5	C	0.026
6	H	0.100
7	H	0.100
8	H	0.100
9	H	0.100
10	H	0.100
11	H	0.100

<r²>	82.972
(<r²>)^1/2	9.109

All results from a given calculation for C5H6 (Propellane)

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₆ (Propellane)