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	hartrees
Energy at 0K	-194.009078
Energy at 298.15K	-194.015511
HF Energy	-194.009078
Nuclear repulsion energy	164.305367

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3158	3019	0.00
2	A₁'	1545	1477	0.00
3	A₁'	1135	1085	0.00
4	A₁'	921	881	0.00
5	A₁"	907	867	0.00
6	A₂'	3241	3099	0.00
7	A₂'	963	921	0.00
8	A₂"	1108	1059	24.02
9	A₂"	603	577	142.53
10	E'	3244	3101	8.91
10	E'	3244	3101	8.79
11	E'	3154	3016	22.13
11	E'	3154	3016	22.04
12	E'	1495	1429	3.57
12	E'	1495	1429	3.69
13	E'	1243	1188	1.59
13	E'	1242	1188	1.52
14	E'	1111	1062	1.18
14	E'	1111	1062	1.16
15	E'	542	518	0.16
15	E'	542	518	0.17
16	E"	1152	1102	0.00
16	E"	1152	1101	0.00
17	E"	1067	1020	0.00
17	E"	1067	1020	0.00
18	E"	717	685	0.00
18	E"	717	685	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.295	0.000
C2	0.000	0.000	0.779
C3	1.121	-0.647	0.000
C4	-1.121	-0.647	0.000
C5	0.000	0.000	-0.779
H6	0.914	1.874	0.000
H7	-0.914	1.874	0.000
H8	1.166	-1.728	0.000
H9	2.080	-0.146	0.000
H10	-2.080	-0.146	0.000
H11	-1.166	-1.728	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5109	2.2424	2.2424	1.5109	1.0821	1.0821	3.2404	2.5303	2.5303	3.2404
C2	1.5109		1.5109	1.5109	1.5579	2.2260	2.2260	2.2260	2.2260	2.2260	2.2260
C3	2.2424	1.5109		2.2424	1.5109	2.5303	3.2404	1.0821	1.0821	3.2404	2.5303
C4	2.2424	1.5109	2.2424		1.5109	3.2404	2.5303	2.5303	3.2404	1.0821	1.0821
C5	1.5109	1.5579	1.5109	1.5109		2.2260	2.2260	2.2260	2.2260	2.2260	2.2260
H6	1.0821	2.2260	2.5303	3.2404	2.2260		1.8274	3.6118	2.3330	3.6118	4.1603
H7	1.0821	2.2260	3.2404	2.5303	2.2260	1.8274		4.1603	3.6118	2.3330	3.6118
H8	3.2404	2.2260	1.0821	2.5303	2.2260	3.6118	4.1603		1.8274	3.6118	2.3330
H9	2.5303	2.2260	1.0821	3.2404	2.2260	2.3330	3.6118	1.8274		4.1603	3.6118
H10	2.5303	2.2260	3.2404	1.0821	2.2260	3.6118	2.3330	3.6118	4.1603		1.8274
H11	3.2404	2.2260	2.5303	1.0821	2.2260	4.1603	3.6118	2.3330	3.6118	1.8274

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.816	C1	C2	C4	95.816
C1	C2	C5	58.966	C1	C5	C2	58.966
C1	C5	C3	95.816	C1	C5	C4	95.816
C2	C1	C5	62.067	C2	C1	H6	117.330
C2	C1	H7	117.330	C2	C3	C5	62.067
C2	C3	H8	117.330	C2	C3	H9	117.330
C2	C4	C5	62.067	C2	C4	H10	117.330
C2	C4	H11	117.330	C3	C2	C4	95.816
C3	C2	C5	58.966	C3	C5	C4	95.816
C4	C2	C5	58.966	C5	C1	H6	117.330
C5	C1	H7	117.330	C5	C3	H8	117.330
C5	C3	H9	117.330	C5	C4	H10	117.330
C5	C4	H11	117.330	H6	C1	H7	115.202
H8	C3	H9	115.202	H10	C4	H11	115.202

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: wB97X-D/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	-0.205
2	C	0.000
3	C	-0.205
4	C	-0.205
5	C	0.000
6	H	0.102
7	H	0.102
8	H	0.102
9	H	0.102
10	H	0.102
11	H	0.102

<r²>	82.496
(<r²>)^1/2	9.083

All results from a given calculation for C5H6 (Propellane)

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

All results from a given calculation for C₅H₆ (Propellane)