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	hartrees
Energy at 0K	-193.944682
Energy at 298.15K	-193.951189
HF Energy	-193.944682
Nuclear repulsion energy	164.456772

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3157	3006	0.00
2	A₁'	1553	1479	0.00
3	A₁'	1213	1155	0.00
4	A₁'	949	904	0.00
5	A₁"	914	870	0.00
6	A₂'	3244	3089	0.00
7	A₂'	970	924	0.00
8	A₂"	1118	1065	26.46
9	A₂"	643	612	145.97
10	E'	3245	3090	7.13
10	E'	3245	3090	7.12
11	E'	3153	3003	16.90
11	E'	3153	3003	16.71
12	E'	1501	1429	2.30
12	E'	1501	1429	2.37
13	E'	1270	1209	2.09
13	E'	1269	1209	2.08
14	E'	1118	1065	0.86
14	E'	1118	1065	0.86
15	E'	542	516	0.27
15	E'	542	516	0.27
16	E"	1174	1118	0.00
16	E"	1174	1118	0.00
17	E"	1075	1024	0.00
17	E"	1075	1024	0.00
18	E"	772	735	0.00
18	E"	772	735	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.295	0.000
C2	0.000	0.000	0.774
C3	1.121	-0.647	0.000
C4	-1.121	-0.647	0.000
C5	0.000	0.000	-0.774
H6	0.918	1.874	0.000
H7	-0.918	1.874	0.000
H8	1.164	-1.732	0.000
H9	2.082	-0.142	0.000
H10	-2.082	-0.142	0.000
H11	-1.164	-1.732	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5082	2.2422	2.2422	1.5082	1.0859	1.0859	3.2428	2.5293	2.5293	3.2428
C2	1.5082		1.5082	1.5082	1.5479	2.2257	2.2257	2.2257	2.2257	2.2257	2.2257
C3	2.2422	1.5082		2.2422	1.5082	2.5293	3.2428	1.0859	1.0859	3.2428	2.5293
C4	2.2422	1.5082	2.2422		1.5082	3.2428	2.5293	2.5293	3.2428	1.0859	1.0859
C5	1.5082	1.5479	1.5082	1.5082		2.2257	2.2257	2.2257	2.2257	2.2257	2.2257
H6	1.0859	2.2257	2.5293	3.2428	2.2257		1.8368	3.6145	2.3273	3.6145	4.1641
H7	1.0859	2.2257	3.2428	2.5293	2.2257	1.8368		4.1641	3.6145	2.3273	3.6145
H8	3.2428	2.2257	1.0859	2.5293	2.2257	3.6145	4.1641		1.8368	3.6145	2.3273
H9	2.5293	2.2257	1.0859	3.2428	2.2257	2.3273	3.6145	1.8368		4.1641	3.6145
H10	2.5293	2.2257	3.2428	1.0859	2.2257	3.6145	2.3273	3.6145	4.1641		1.8368
H11	3.2428	2.2257	2.5293	1.0859	2.2257	4.1641	3.6145	2.3273	3.6145	1.8368

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	96.028	C1	C2	C4	96.028
C1	C2	C5	59.126	C1	C5	C2	59.126
C1	C5	C3	96.028	C1	C5	C4	96.028
C2	C1	C5	61.748	C2	C1	H6	117.255
C2	C1	H7	117.255	C2	C3	C5	61.748
C2	C3	H8	117.255	C2	C3	H9	117.255
C2	C4	C5	61.748	C2	C4	H10	117.255
C2	C4	H11	117.255	C3	C2	C4	96.028
C3	C2	C5	59.126	C3	C5	C4	96.028
C4	C2	C5	59.126	C5	C1	H6	117.255
C5	C1	H7	117.255	C5	C3	H8	117.255
C5	C3	H9	117.255	C5	C4	H10	117.255
C5	C4	H11	117.255	H6	C1	H7	115.509
H8	C3	H9	115.509	H10	C4	H11	115.509

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: M06-2X/6-31+G**

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	-0.206
2	C	-0.192
3	C	-0.206
4	C	-0.206
5	C	-0.192
6	H	0.167
7	H	0.167
8	H	0.167
9	H	0.167
10	H	0.167
11	H	0.167

<r²>	82.710
(<r²>)^1/2	9.095

All results from a given calculation for C5H6 (Propellane)

using model chemistry: M06-2X/6-31+G**

States and conformations

All results from a given calculation for C₅H₆ (Propellane)