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	hartrees
Energy at 0K	-193.994259
Energy at 298.15K	-194.000728
HF Energy	-193.994259
Nuclear repulsion energy	163.697132

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3160	3029	0.00
2	A₁'	1536	1472	0.00
3	A₁'	1186	1137	0.00
4	A₁'	933	894	0.00
5	A₁"	913	875	0.00
6	A₂'	3253	3117	0.00
7	A₂'	950	911	0.00
8	A₂"	1113	1066	23.32
9	A₂"	634	608	132.54
10	E'	3255	3119	10.05
10	E'	3255	3119	10.05
11	E'	3157	3025	23.17
11	E'	3157	3025	23.15
12	E'	1485	1423	3.24
12	E'	1485	1423	3.24
13	E'	1239	1188	2.11
13	E'	1239	1188	2.11
14	E'	1106	1060	0.96
14	E'	1106	1060	0.96
15	E'	531	509	0.14
15	E'	531	509	0.14
16	E"	1155	1107	0.00
16	E"	1155	1107	0.00
17	E"	1066	1022	0.00
17	E"	1066	1022	0.00
18	E"	748	717	0.00
18	E"	748	717	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.296	0.000
C2	0.000	0.000	0.786
C3	1.122	-0.648	0.000
C4	-1.122	-0.648	0.000
C5	0.000	0.000	-0.786
H6	0.920	1.880	0.000
H7	-0.920	1.880	0.000
H8	1.168	-1.737	0.000
H9	2.088	-0.143	0.000
H10	-2.088	-0.143	0.000
H11	-1.168	-1.737	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5156	2.2446	2.2446	1.5156	1.0896	1.0896	3.2496	2.5358	2.5358	3.2496
C2	1.5156		1.5156	1.5156	1.5719	2.2355	2.2355	2.2355	2.2355	2.2355	2.2355
C3	2.2446	1.5156		2.2446	1.5156	2.5358	3.2496	1.0896	1.0896	3.2496	2.5358
C4	2.2446	1.5156	2.2446		1.5156	3.2496	2.5358	2.5358	3.2496	1.0896	1.0896
C5	1.5156	1.5719	1.5156	1.5156		2.2355	2.2355	2.2355	2.2355	2.2355	2.2355
H6	1.0896	2.2355	2.5358	3.2496	2.2355		1.8400	3.6248	2.3358	3.6248	4.1758
H7	1.0896	2.2355	3.2496	2.5358	2.2355	1.8400		4.1758	3.6248	2.3358	3.6248
H8	3.2496	2.2355	1.0896	2.5358	2.2355	3.6248	4.1758		1.8400	3.6248	2.3358
H9	2.5358	2.2355	1.0896	3.2496	2.2355	2.3358	3.6248	1.8400		4.1758	3.6248
H10	2.5358	2.2355	3.2496	1.0896	2.2355	3.6248	2.3358	3.6248	4.1758		1.8400
H11	3.2496	2.2355	2.5358	1.0896	2.2355	4.1758	3.6248	2.3358	3.6248	1.8400

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.545	C1	C2	C4	95.545
C1	C2	C5	58.764	C1	C5	C2	58.764
C1	C5	C3	95.545	C1	C5	C4	95.545
C2	C1	C5	62.472	C2	C1	H6	117.266
C2	C1	H7	117.266	C2	C3	C5	62.472
C2	C3	H8	117.266	C2	C3	H9	117.266
C2	C4	C5	62.472	C2	C4	H10	117.266
C2	C4	H11	117.266	C3	C2	C4	95.545
C3	C2	C5	58.764	C3	C5	C4	95.545
C4	C2	C5	58.764	C5	C1	H6	117.266
C5	C1	H7	117.266	C5	C3	H8	117.266
C5	C3	H9	117.266	C5	C4	H10	117.266
C5	C4	H11	117.266	H6	C1	H7	115.204
H8	C3	H9	115.204	H10	C4	H11	115.204

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	0.869
2	C	0.049
3	C	0.869
4	C	0.869
5	C	0.049
6	H	-0.451
7	H	-0.451
8	H	-0.451
9	H	-0.451
10	H	-0.451
11	H	-0.451

<r²>	83.009
(<r²>)^1/2	9.111

All results from a given calculation for C5H6 (Propellane)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₆ (Propellane)