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	hartrees
Energy at 0K	-193.925618
Energy at 298.15K	-193.932098
HF Energy	-193.925618
Nuclear repulsion energy	164.625568

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3177	3016	0.00
2	A₁'	1561	1482	0.00
3	A₁'	1202	1141	0.00
4	A₁'	940	892	0.00
5	A₁"	929	882	0.00
6	A₂'	3260	3095	0.00
7	A₂'	970	921	0.00
8	A₂"	1136	1079	20.77
9	A₂"	662	629	123.28
10	E'	3262	3096	11.61
10	E'	3262	3096	11.62
11	E'	3174	3013	23.45
11	E'	3174	3013	23.43
12	E'	1513	1436	1.74
12	E'	1513	1436	1.74
13	E'	1265	1201	1.72
13	E'	1265	1201	1.73
14	E'	1122	1065	1.03
14	E'	1122	1065	1.03
15	E'	522	496	0.32
15	E'	522	496	0.32
16	E"	1186	1126	0.00
16	E"	1186	1126	0.00
17	E"	1087	1032	0.00
17	E"	1087	1032	0.00
18	E"	778	739	0.00
18	E"	778	739	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.288	0.000
C2	0.000	0.000	0.781
C3	1.115	-0.644	0.000
C4	-1.115	-0.644	0.000
C5	0.000	0.000	-0.781
H6	0.915	1.871	0.000
H7	-0.915	1.871	0.000
H8	1.163	-1.728	0.000
H9	2.078	-0.143	0.000
H10	-2.078	-0.143	0.000
H11	-1.163	-1.728	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5063	2.2303	2.2303	1.5063	1.0856	1.0856	3.2326	2.5232	2.5232	3.2326
C2	1.5063		1.5063	1.5063	1.5629	2.2250	2.2250	2.2250	2.2250	2.2250	2.2250
C3	2.2303	1.5063		2.2303	1.5063	2.5232	3.2326	1.0856	1.0856	3.2326	2.5232
C4	2.2303	1.5063	2.2303		1.5063	3.2326	2.5232	2.5232	3.2326	1.0856	1.0856
C5	1.5063	1.5629	1.5063	1.5063		2.2250	2.2250	2.2250	2.2250	2.2250	2.2250
H6	1.0856	2.2250	2.5232	3.2326	2.2250		1.8306	3.6084	2.3262	3.6084	4.1568
H7	1.0856	2.2250	3.2326	2.5232	2.2250	1.8306		4.1568	3.6084	2.3262	3.6084
H8	3.2326	2.2250	1.0856	2.5232	2.2250	3.6084	4.1568		1.8306	3.6084	2.3262
H9	2.5232	2.2250	1.0856	3.2326	2.2250	2.3262	3.6084	1.8306		4.1568	3.6084
H10	2.5232	2.2250	3.2326	1.0856	2.2250	3.6084	2.3262	3.6084	4.1568		1.8306
H11	3.2326	2.2250	2.5232	1.0856	2.2250	4.1568	3.6084	2.3262	3.6084	1.8306

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.524	C1	C2	C4	95.524
C1	C2	C5	58.748	C1	C5	C2	58.748
C1	C5	C3	95.524	C1	C5	C4	95.524
C2	C1	C5	62.504	C2	C1	H6	117.369
C2	C1	H7	117.369	C2	C3	C5	62.504
C2	C3	H8	117.369	C2	C3	H9	117.369
C2	C4	C5	62.504	C2	C4	H10	117.369
C2	C4	H11	117.369	C3	C2	C4	95.524
C3	C2	C5	58.748	C3	C5	C4	95.524
C4	C2	C5	58.748	C5	C1	H6	117.369
C5	C1	H7	117.369	C5	C3	H8	117.369
C5	C3	H9	117.369	C5	C4	H10	117.369
C5	C4	H11	117.369	H6	C1	H7	114.939
H8	C3	H9	114.939	H10	C4	H11	114.939

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: B1B95/6-31G*

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	-0.413
2	C	0.075
3	C	-0.413
4	C	-0.413
5	C	0.075
6	H	0.182
7	H	0.182
8	H	0.182
9	H	0.182
10	H	0.182
11	H	0.182

<r²>	81.875
(<r²>)^1/2	9.048

All results from a given calculation for C5H6 (Propellane)

using model chemistry: B1B95/6-31G*

States and conformations

All results from a given calculation for C₅H₆ (Propellane)