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	hartrees
Energy at 0K	-193.990332
Energy at 298.15K	-193.996770
HF Energy	-193.990332
Nuclear repulsion energy	163.903703

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3151	3014	0.00
2	A₁'	1546	1479	0.00
3	A₁'	1142	1092	0.00
4	A₁'	918	878	0.00
5	A₁"	912	872	0.00
6	A₂'	3235	3095	0.00
7	A₂'	962	920	0.00
8	A₂"	1112	1063	29.20
9	A₂"	607	581	139.22
10	E'	3238	3097	10.70
10	E'	3238	3097	10.58
11	E'	3146	3010	23.52
11	E'	3146	3010	23.47
12	E'	1495	1430	3.56
12	E'	1495	1430	3.64
13	E'	1244	1190	1.51
13	E'	1244	1190	1.47
14	E'	1110	1062	1.44
14	E'	1110	1062	1.43
15	E'	542	519	0.16
15	E'	542	519	0.17
16	E"	1156	1105	0.00
16	E"	1155	1105	0.00
17	E"	1069	1022	0.00
17	E"	1069	1022	0.00
18	E"	723	692	0.00
18	E"	723	691	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.297	0.000
C2	0.000	0.000	0.782
C3	1.123	-0.649	0.000
C4	-1.123	-0.649	0.000
C5	0.000	0.000	-0.782
H6	0.916	1.879	0.000
H7	-0.916	1.879	0.000
H8	1.169	-1.733	0.000
H9	2.085	-0.146	0.000
H10	-2.085	-0.146	0.000
H11	-1.169	-1.733	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5145	2.2467	2.2467	1.5145	1.0850	1.0850	3.2475	2.5360	2.5360	3.2475
C2	1.5145		1.5145	1.5145	1.5637	2.2317	2.2317	2.2317	2.2317	2.2317	2.2317
C3	2.2467	1.5145		2.2467	1.5145	2.5360	3.2475	1.0850	1.0850	3.2475	2.5360
C4	2.2467	1.5145	2.2467		1.5145	3.2475	2.5360	2.5360	3.2475	1.0850	1.0850
C5	1.5145	1.5637	1.5145	1.5145		2.2317	2.2317	2.2317	2.2317	2.2317	2.2317
H6	1.0850	2.2317	2.5360	3.2475	2.2317		1.8316	3.6204	2.3386	3.6204	4.1702
H7	1.0850	2.2317	3.2475	2.5360	2.2317	1.8316		4.1702	3.6204	2.3386	3.6204
H8	3.2475	2.2317	1.0850	2.5360	2.2317	3.6204	4.1702		1.8316	3.6204	2.3386
H9	2.5360	2.2317	1.0850	3.2475	2.2317	2.3386	3.6204	1.8316		4.1702	3.6204
H10	2.5360	2.2317	3.2475	1.0850	2.2317	3.6204	2.3386	3.6204	4.1702		1.8316
H11	3.2475	2.2317	2.5360	1.0850	2.2317	4.1702	3.6204	2.3386	3.6204	1.8316

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.754	C1	C2	C4	95.754
C1	C2	C5	58.920	C1	C5	C2	58.920
C1	C5	C3	95.754	C1	C5	C4	95.754
C2	C1	C5	62.159	C2	C1	H6	117.339
C2	C1	H7	117.339	C2	C3	C5	62.159
C2	C3	H8	117.339	C2	C3	H9	117.339
C2	C4	C5	62.159	C2	C4	H10	117.339
C2	C4	H11	117.339	C3	C2	C4	95.754
C3	C2	C5	58.920	C3	C5	C4	95.754
C4	C2	C5	58.920	C5	C1	H6	117.339
C5	C1	H7	117.339	C5	C3	H8	117.339
C5	C3	H9	117.339	C5	C4	H10	117.339
C5	C4	H11	117.339	H6	C1	H7	115.144
H8	C3	H9	115.144	H10	C4	H11	115.144

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: wB97X-D/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	-0.233
2	C	-0.062
3	C	-0.233
4	C	-0.233
5	C	-0.062
6	H	0.137
7	H	0.137
8	H	0.137
9	H	0.137
10	H	0.137
11	H	0.137

<r²>	82.810
(<r²>)^1/2	9.100

All results from a given calculation for C5H6 (Propellane)

using model chemistry: wB97X-D/6-311G**

States and conformations

All results from a given calculation for C₅H₆ (Propellane)