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	hartrees
Energy at 0K	-193.793717
Energy at 298.15K	-193.800062
HF Energy	-193.793717
Nuclear repulsion energy	162.839944

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3061	3029	0.00
2	A₁'	1502	1487	0.00
3	A₁'	1141	1130	0.00
4	A₁'	898	889	0.00
5	A₁"	894	884	0.00
6	A₂'	3142	3109	0.00
7	A₂'	942	932	0.00
8	A₂"	1076	1065	31.15
9	A₂"	623	617	112.71
10	E'	3144	3111	17.09
10	E'	3144	3111	17.10
11	E'	3057	3025	30.10
11	E'	3057	3025	30.11
12	E'	1451	1436	3.32
12	E'	1451	1436	3.33
13	E'	1195	1183	1.11
13	E'	1195	1183	1.11
14	E'	1081	1070	1.15
14	E'	1081	1070	1.15
15	E'	522	517	0.13
15	E'	522	517	0.13
16	E"	1127	1116	0.00
16	E"	1127	1116	0.00
17	E"	1031	1021	0.00
17	E"	1031	1021	0.00
18	E"	723	715	0.00
18	E"	723	715	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.300	0.000
C2	0.000	0.000	0.795
C3	1.126	-0.650	0.000
C4	-1.126	-0.650	0.000
C5	0.000	0.000	-0.795
H6	0.922	1.889	0.000
H7	-0.922	1.889	0.000
H8	1.175	-1.743	0.000
H9	2.097	-0.146	0.000
H10	-2.097	-0.146	0.000
H11	-1.175	-1.743	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5240	2.2523	2.2523	1.5240	1.0938	1.0938	3.2621	2.5471	2.5471	3.2621
C2	1.5240		1.5240	1.5240	1.5895	2.2470	2.2470	2.2470	2.2470	2.2470	2.2470
C3	2.2523	1.5240		2.2523	1.5240	2.5471	3.2621	1.0938	1.0938	3.2621	2.5471
C4	2.2523	1.5240	2.2523		1.5240	3.2621	2.5471	2.5471	3.2621	1.0938	1.0938
C5	1.5240	1.5895	1.5240	1.5240		2.2470	2.2470	2.2470	2.2470	2.2470	2.2470
H6	1.0938	2.2470	2.5471	3.2621	2.2470		1.8442	3.6404	2.3492	3.6404	4.1935
H7	1.0938	2.2470	3.2621	2.5471	2.2470	1.8442		4.1935	3.6404	2.3492	3.6404
H8	3.2621	2.2470	1.0938	2.5471	2.2470	3.6404	4.1935		1.8442	3.6404	2.3492
H9	2.5471	2.2470	1.0938	3.2621	2.2470	2.3492	3.6404	1.8442		4.1935	3.6404
H10	2.5471	2.2470	3.2621	1.0938	2.2470	3.6404	2.3492	3.6404	4.1935		1.8442
H11	3.2621	2.2470	2.5471	1.0938	2.2470	4.1935	3.6404	2.3492	3.6404	1.8442

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.283	C1	C2	C4	95.283
C1	C2	C5	58.568	C1	C5	C2	58.568
C1	C5	C3	95.283	C1	C5	C4	95.283
C2	C1	C5	62.865	C2	C1	H6	117.320
C2	C1	H7	117.320	C2	C3	C5	62.865
C2	C3	H8	117.320	C2	C3	H9	117.320
C2	C4	C5	62.865	C2	C4	H10	117.320
C2	C4	H11	117.320	C3	C2	C4	95.283
C3	C2	C5	58.568	C3	C5	C4	95.283
C4	C2	C5	58.568	C5	C1	H6	117.320
C5	C1	H7	117.320	C5	C3	H8	117.320
C5	C3	H9	117.320	C5	C4	H10	117.320
C5	C4	H11	117.320	H6	C1	H7	114.920
H8	C3	H9	114.920	H10	C4	H11	114.920

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: PBEPBE/6-311G*

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	-0.472
2	C	0.042
3	C	-0.472
4	C	-0.472
5	C	0.042
6	H	0.222
7	H	0.222
8	H	0.222
9	H	0.222
10	H	0.222
11	H	0.222

<r²>	83.682
(<r²>)^1/2	9.148

All results from a given calculation for C5H6 (Propellane)

using model chemistry: PBEPBE/6-311G*

States and conformations

All results from a given calculation for C₅H₆ (Propellane)