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	hartrees
Energy at 0K	-193.960965
Energy at 298.15K	-193.967384
HF Energy	-193.960965
Nuclear repulsion energy	163.787147

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3162	3162	0.00
2	A₁'	1545	1545	0.00
3	A₁'	1135	1135	0.00
4	A₁'	919	919	0.00
5	A₁"	907	907	0.00
6	A₂'	3247	3247	0.00
7	A₂'	955	955	0.00
8	A₂"	1114	1114	18.11
9	A₂"	606	606	136.30
10	E'	3250	3250	9.28
10	E'	3250	3250	9.19
11	E'	3158	3158	24.81
11	E'	3158	3158	24.77
12	E'	1493	1493	2.46
12	E'	1493	1493	2.52
13	E'	1243	1243	1.62
13	E'	1242	1242	1.58
14	E'	1110	1110	1.11
14	E'	1110	1110	1.12
15	E'	540	540	0.23
15	E'	540	540	0.23
16	E"	1155	1155	0.00
16	E"	1155	1155	0.00
17	E"	1068	1068	0.00
17	E"	1068	1068	0.00
18	E"	725	725	0.00
18	E"	724	724	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.297	0.000
C2	0.000	0.000	0.784
C3	1.123	-0.648	0.000
C4	-1.123	-0.648	0.000
C5	0.000	0.000	-0.784
H6	0.916	1.880	0.000
H7	-0.916	1.880	0.000
H8	1.170	-1.733	0.000
H9	2.086	-0.147	0.000
H10	-2.086	-0.147	0.000
H11	-1.170	-1.733	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5156	2.2461	2.2461	1.5156	1.0857	1.0857	3.2480	2.5370	2.5370	3.2480
C2	1.5156		1.5156	1.5156	1.5689	2.2335	2.2335	2.2335	2.2335	2.2335	2.2335
C3	2.2461	1.5156		2.2461	1.5156	2.5370	3.2480	1.0857	1.0857	3.2480	2.5370
C4	2.2461	1.5156	2.2461		1.5156	3.2480	2.5370	2.5370	3.2480	1.0857	1.0857
C5	1.5156	1.5689	1.5156	1.5156		2.2335	2.2335	2.2335	2.2335	2.2335	2.2335
H6	1.0857	2.2335	2.5370	3.2480	2.2335		1.8313	3.6221	2.3407	3.6221	4.1720
H7	1.0857	2.2335	3.2480	2.5370	2.2335	1.8313		4.1720	3.6221	2.3407	3.6221
H8	3.2480	2.2335	1.0857	2.5370	2.2335	3.6221	4.1720		1.8313	3.6221	2.3407
H9	2.5370	2.2335	1.0857	3.2480	2.2335	2.3407	3.6221	1.8313		4.1720	3.6221
H10	2.5370	2.2335	3.2480	1.0857	2.2335	3.6221	2.3407	3.6221	4.1720		1.8313
H11	3.2480	2.2335	2.5370	1.0857	2.2335	4.1720	3.6221	2.3407	3.6221	1.8313

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.634	C1	C2	C4	95.634
C1	C2	C5	58.830	C1	C5	C2	58.830
C1	C5	C3	95.634	C1	C5	C4	95.634
C2	C1	C5	62.340	C2	C1	H6	117.367
C2	C1	H7	117.367	C2	C3	C5	62.340
C2	C3	H8	117.367	C2	C3	H9	117.367
C2	C4	C5	62.340	C2	C4	H10	117.367
C2	C4	H11	117.367	C3	C2	C4	95.634
C3	C2	C5	58.830	C3	C5	C4	95.634
C4	C2	C5	58.830	C5	C1	H6	117.367
C5	C1	H7	117.367	C5	C3	H8	117.367
C5	C3	H9	117.367	C5	C4	H10	117.367
C5	C4	H11	117.367	H6	C1	H7	115.006
H8	C3	H9	115.006	H10	C4	H11	115.006

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: wB97X-D/6-31G(2df,p)

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	-0.291
2	C	0.006
3	C	-0.291
4	C	-0.291
5	C	0.006
6	H	0.143
7	H	0.143
8	H	0.143
9	H	0.143
10	H	0.143
11	H	0.143

<r²>	82.528
(<r²>)^1/2	9.084

All results from a given calculation for C5H6 (Propellane)

using model chemistry: wB97X-D/6-31G(2df,p)

States and conformations

All results from a given calculation for C₅H₆ (Propellane)