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	hartrees
Energy at 0K	-193.628884
Energy at 298.15K	-193.635344
HF Energy	-192.732097
Nuclear repulsion energy	162.764843

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁'	3137	3017
2	A₁'	1547	1488
3	A₁'	1134	1091
4	A₁'	903	868
5	A₁"	925	889
6	A₂'	3225	3101
7	A₂'	968	930
8	A₂"	1131	1087
9	A₂"	638	613
10	E'	3228	3104
10	E'	3228	3104
11	E'	3134	3013
11	E'	3134	3013
12	E'	1502	1444
12	E'	1502	1444
13	E'	1219	1172
13	E'	1219	1172
14	E'	1108	1066
14	E'	1108	1066
15	E'	532	512
15	E'	531	511
16	E"	1151	1106
16	E"	1151	1106
17	E"	1081	1039
17	E"	1081	1039
18	E"	747	718
18	E"	747	718

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.297	0.000
C2	0.000	0.000	0.806
C3	1.123	-0.648	0.000
C4	-1.123	-0.648	0.000
C5	0.000	0.000	-0.806
H6	0.921	1.879	0.000
H7	-0.921	1.879	0.000
H8	1.167	-1.737	0.000
H9	2.088	-0.142	0.000
H10	-2.088	-0.142	0.000
H11	-1.167	-1.737	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5269	2.2464	2.2464	1.5269	1.0897	1.0897	3.2509	2.5355	2.5355	3.2509
C2	1.5269		1.5269	1.5269	1.6114	2.2424	2.2424	2.2424	2.2424	2.2424	2.2424
C3	2.2464	1.5269		2.2464	1.5269	2.5355	3.2509	1.0897	1.0897	3.2509	2.5355
C4	2.2464	1.5269	2.2464		1.5269	3.2509	2.5355	2.5355	3.2509	1.0897	1.0897
C5	1.5269	1.6114	1.5269	1.5269		2.2424	2.2424	2.2424	2.2424	2.2424	2.2424
H6	1.0897	2.2424	2.5355	3.2509	2.2424		1.8425	3.6246	2.3333	3.6246	4.1758
H7	1.0897	2.2424	3.2509	2.5355	2.2424	1.8425		4.1758	3.6246	2.3333	3.6246
H8	3.2509	2.2424	1.0897	2.5355	2.2424	3.6246	4.1758		1.8425	3.6246	2.3333
H9	2.5355	2.2424	1.0897	3.2509	2.2424	2.3333	3.6246	1.8425		4.1758	3.6246
H10	2.5355	2.2424	3.2509	1.0897	2.2424	3.6246	2.3333	3.6246	4.1758		1.8425
H11	3.2509	2.2424	2.5355	1.0897	2.2424	4.1758	3.6246	2.3333	3.6246	1.8425

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	94.722	C1	C2	C4	94.722
C1	C2	C5	58.151	C1	C5	C2	58.151
C1	C5	C3	94.722	C1	C5	C4	94.722
C2	C1	C5	63.699	C2	C1	H6	116.981
C2	C1	H7	116.981	C2	C3	C5	63.699
C2	C3	H8	116.981	C2	C3	H9	116.981
C2	C4	C5	63.699	C2	C4	H10	116.981
C2	C4	H11	116.981	C3	C2	C4	94.722
C3	C2	C5	58.151	C3	C5	C4	94.722
C4	C2	C5	58.151	C5	C1	H6	116.981
C5	C1	H7	116.981	C5	C3	H8	116.981
C5	C3	H9	116.981	C5	C4	H10	116.981
C5	C4	H11	116.981	H6	C1	H7	115.434
H8	C3	H9	115.434	H10	C4	H11	115.434

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: MP4=FULL/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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All results from a given calculation for C5H6 (Propellane)

using model chemistry: MP4=FULL/6-311G**

States and conformations

All results from a given calculation for C₅H₆ (Propellane)