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	hartrees
Energy at 0K	-194.106425
Energy at 298.15K	-194.112852
HF Energy	-194.106425
Nuclear repulsion energy	163.927304

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3123	3015	0.00
2	A₁'	1542	1489	0.00
3	A₁'	1159	1118	0.00
4	A₁'	925	893	0.00
5	A₁"	918	886	0.00
6	A₂'	3206	3094	0.00
7	A₂'	954	921	0.00
8	A₂"	1120	1081	24.31
9	A₂"	624	603	124.99
10	E'	3207	3096	12.44
10	E'	3207	3096	12.43
11	E'	3120	3011	26.58
11	E'	3120	3011	26.56
12	E'	1493	1441	2.15
12	E'	1493	1441	2.15
13	E'	1224	1181	1.77
13	E'	1224	1181	1.78
14	E'	1104	1065	1.02
14	E'	1104	1065	1.03
15	E'	513	495	0.19
15	E'	513	495	0.19
16	E"	1159	1118	0.00
16	E"	1159	1118	0.00
17	E"	1075	1037	0.00
17	E"	1075	1037	0.00
18	E"	737	712	0.00
18	E"	737	712	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.295	0.000
C2	0.000	0.000	0.787
C3	1.121	-0.647	0.000
C4	-1.121	-0.647	0.000
C5	0.000	0.000	-0.787
H6	0.916	1.873	0.000
H7	-0.916	1.873	0.000
H8	1.164	-1.730	0.000
H9	2.080	-0.143	0.000
H10	-2.080	-0.143	0.000
H11	-1.164	-1.730	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5150	2.2423	2.2423	1.5150	1.0838	1.0838	3.2411	2.5288	2.5288	3.2411
C2	1.5150		1.5150	1.5150	1.5740	2.2290	2.2290	2.2290	2.2290	2.2290	2.2290
C3	2.2423	1.5150		2.2423	1.5150	2.5288	3.2411	1.0838	1.0838	3.2411	2.5288
C4	2.2423	1.5150	2.2423		1.5150	3.2411	2.5288	2.5288	3.2411	1.0838	1.0838
C5	1.5150	1.5740	1.5150	1.5150		2.2290	2.2290	2.2290	2.2290	2.2290	2.2290
H6	1.0838	2.2290	2.5288	3.2411	2.2290		1.8328	3.6120	2.3281	3.6120	4.1610
H7	1.0838	2.2290	3.2411	2.5288	2.2290	1.8328		4.1610	3.6120	2.3281	3.6120
H8	3.2411	2.2290	1.0838	2.5288	2.2290	3.6120	4.1610		1.8328	3.6120	2.3281
H9	2.5288	2.2290	1.0838	3.2411	2.2290	2.3281	3.6120	1.8328		4.1610	3.6120
H10	2.5288	2.2290	3.2411	1.0838	2.2290	3.6120	2.3281	3.6120	4.1610		1.8328
H11	3.2411	2.2290	2.5288	1.0838	2.2290	4.1610	3.6120	2.3281	3.6120	1.8328

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.465	C1	C2	C4	95.465
C1	C2	C5	58.704	C1	C5	C2	58.704
C1	C5	C3	95.465	C1	C5	C4	95.465
C2	C1	C5	62.593	C2	C1	H6	117.144
C2	C1	H7	117.144	C2	C3	C5	62.593
C2	C3	H8	117.144	C2	C3	H9	117.144
C2	C4	C5	62.593	C2	C4	H10	117.144
C2	C4	H11	117.144	C3	C2	C4	95.465
C3	C2	C5	58.704	C3	C5	C4	95.465
C4	C2	C5	58.704	C5	C1	H6	117.144
C5	C1	H7	117.144	C5	C3	H8	117.144
C5	C3	H9	117.144	C5	C4	H10	117.144
C5	C4	H11	117.144	H6	C1	H7	115.459
H8	C3	H9	115.459	H10	C4	H11	115.459

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: TPSSh/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	-0.004
2	C	-0.161
3	C	-0.004
4	C	-0.004
5	C	-0.161
6	H	0.056
7	H	0.056
8	H	0.056
9	H	0.056
10	H	0.056
11	H	0.056

<r²>	82.776
(<r²>)^1/2	9.098

All results from a given calculation for C5H6 (Propellane)

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₆ (Propellane)