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	hartrees
Energy at 0K	-194.037369
Energy at 298.15K	-194.043852
HF Energy	-194.037369
Nuclear repulsion energy	164.579084

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3153	3021	0.00
2	A₁'	1542	1477	0.00
3	A₁'	1185	1135	0.00
4	A₁'	939	900	0.00
5	A₁"	921	882	0.00
6	A₂'	3238	3102	0.00
7	A₂'	963	923	0.00
8	A₂"	1118	1071	24.32
9	A₂"	632	605	134.13
10	E'	3239	3103	8.32
10	E'	3239	3103	8.32
11	E'	3149	3018	20.86
11	E'	3149	3018	20.86
12	E'	1491	1429	3.50
12	E'	1491	1429	3.50
13	E'	1244	1192	2.00
13	E'	1244	1192	2.00
14	E'	1113	1067	1.11
14	E'	1113	1067	1.11
15	E'	533	510	0.14
15	E'	533	510	0.14
16	E"	1165	1117	0.00
16	E"	1165	1117	0.00
17	E"	1076	1031	0.00
17	E"	1076	1031	0.00
18	E"	748	716	0.00
18	E"	748	716	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.291	0.000
C2	0.000	0.000	0.779
C3	1.118	-0.646	0.000
C4	-1.118	-0.646	0.000
C5	0.000	0.000	-0.779
H6	0.915	1.869	0.000
H7	-0.915	1.869	0.000
H8	1.162	-1.727	0.000
H9	2.076	-0.143	0.000
H10	-2.076	-0.143	0.000
H11	-1.162	-1.727	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5081	2.2367	2.2367	1.5081	1.0821	1.0821	3.2341	2.5233	2.5233	3.2341
C2	1.5081		1.5081	1.5081	1.5578	2.2222	2.2222	2.2222	2.2222	2.2222	2.2222
C3	2.2367	1.5081		2.2367	1.5081	2.5233	3.2341	1.0821	1.0821	3.2341	2.5233
C4	2.2367	1.5081	2.2367		1.5081	3.2341	2.5233	2.5233	3.2341	1.0821	1.0821
C5	1.5081	1.5578	1.5081	1.5081		2.2222	2.2222	2.2222	2.2222	2.2222	2.2222
H6	1.0821	2.2222	2.5233	3.2341	2.2222		1.8295	3.6048	2.3232	3.6048	4.1527
H7	1.0821	2.2222	3.2341	2.5233	2.2222	1.8295		4.1527	3.6048	2.3232	3.6048
H8	3.2341	2.2222	1.0821	2.5233	2.2222	3.6048	4.1527		1.8295	3.6048	2.3232
H9	2.5233	2.2222	1.0821	3.2341	2.2222	2.3232	3.6048	1.8295		4.1527	3.6048
H10	2.5233	2.2222	3.2341	1.0821	2.2222	3.6048	2.3232	3.6048	4.1527		1.8295
H11	3.2341	2.2222	2.5233	1.0821	2.2222	4.1527	3.6048	2.3232	3.6048	1.8295

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.730	C1	C2	C4	95.730
C1	C2	C5	58.902	C1	C5	C2	58.902
C1	C5	C3	95.730	C1	C5	C4	95.730
C2	C1	C5	62.196	C2	C1	H6	117.223
C2	C1	H7	117.223	C2	C3	C5	62.196
C2	C3	H8	117.223	C2	C3	H9	117.223
C2	C4	C5	62.196	C2	C4	H10	117.223
C2	C4	H11	117.223	C3	C2	C4	95.730
C3	C2	C5	58.902	C3	C5	C4	95.730
C4	C2	C5	58.902	C5	C1	H6	117.223
C5	C1	H7	117.223	C5	C3	H8	117.223
C5	C3	H9	117.223	C5	C4	H10	117.223
C5	C4	H11	117.223	H6	C1	H7	115.416
H8	C3	H9	115.416	H10	C4	H11	115.416

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: mPW1PW91/aug-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	-0.316
2	C	-0.120
3	C	-0.316
4	C	-0.316
5	C	-0.120
6	H	0.198
7	H	0.198
8	H	0.198
9	H	0.198
10	H	0.198
11	H	0.198

<r²>	82.304
(<r²>)^1/2	9.072

All results from a given calculation for C5H6 (Propellane)

using model chemistry: mPW1PW91/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₆ (Propellane)