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	hartrees
Energy at 0K	-193.906492
Energy at 298.15K	-193.912867
HF Energy	-193.906492
Nuclear repulsion energy	162.699402

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3082	3082	0.00
2	A₁'	1508	1508	0.00
3	A₁'	1141	1141	0.00
4	A₁'	908	908	0.00
5	A₁"	885	885	0.00
6	A₂'	3171	3171	0.00
7	A₂'	939	939	0.00
8	A₂"	1078	1078	23.79
9	A₂"	614	614	113.21
10	E'	3173	3173	17.72
10	E'	3173	3173	17.75
11	E'	3078	3078	32.90
11	E'	3078	3078	32.92
12	E'	1456	1456	2.01
12	E'	1456	1456	2.00
13	E'	1199	1199	1.12
13	E'	1199	1199	1.12
14	E'	1080	1080	0.74
14	E'	1080	1080	0.74
15	E'	529	529	0.17
15	E'	529	529	0.16
16	E"	1119	1119	0.00
16	E"	1119	1119	0.00
17	E"	1032	1032	0.00
17	E"	1032	1032	0.00
18	E"	722	722	0.00
18	E"	722	722	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.304	0.000
C2	0.000	0.000	0.791
C3	1.130	-0.652	0.000
C4	-1.130	-0.652	0.000
C5	0.000	0.000	-0.791
H6	0.924	1.891	0.000
H7	-0.924	1.891	0.000
H8	1.176	-1.746	0.000
H9	2.100	-0.146	0.000
H10	-2.100	-0.146	0.000
H11	-1.176	-1.746	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5255	2.2595	2.2595	1.5255	1.0942	1.0942	3.2688	2.5516	2.5516	3.2688
C2	1.5255		1.5255	1.5255	1.5817	2.2483	2.2483	2.2483	2.2483	2.2483	2.2483
C3	2.2595	1.5255		2.2595	1.5255	2.5516	3.2688	1.0942	1.0942	3.2688	2.5516
C4	2.2595	1.5255	2.2595		1.5255	3.2688	2.5516	2.5516	3.2688	1.0942	1.0942
C5	1.5255	1.5817	1.5255	1.5255		2.2483	2.2483	2.2483	2.2483	2.2483	2.2483
H6	1.0942	2.2483	2.5516	3.2688	2.2483		1.8475	3.6453	2.3516	3.6453	4.1991
H7	1.0942	2.2483	3.2688	2.5516	2.2483	1.8475		4.1991	3.6453	2.3516	3.6453
H8	3.2688	2.2483	1.0942	2.5516	2.2483	3.6453	4.1991		1.8475	3.6453	2.3516
H9	2.5516	2.2483	1.0942	3.2688	2.2483	2.3516	3.6453	1.8475		4.1991	3.6453
H10	2.5516	2.2483	3.2688	1.0942	2.2483	3.6453	2.3516	3.6453	4.1991		1.8475
H11	3.2688	2.2483	2.5516	1.0942	2.2483	4.1991	3.6453	2.3516	3.6453	1.8475

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.558	C1	C2	C4	95.558
C1	C2	C5	58.773	C1	C5	C2	58.773
C1	C5	C3	95.558	C1	C5	C4	95.558
C2	C1	C5	62.453	C2	C1	H6	117.282
C2	C1	H7	117.282	C2	C3	C5	62.453
C2	C3	H8	117.282	C2	C3	H9	117.282
C2	C4	C5	62.453	C2	C4	H10	117.282
C2	C4	H11	117.282	C3	C2	C4	95.558
C3	C2	C5	58.773	C3	C5	C4	95.558
C4	C2	C5	58.773	C5	C1	H6	117.282
C5	C1	H7	117.282	C5	C3	H8	117.282
C5	C3	H9	117.282	C5	C4	H10	117.282
C5	C4	H11	117.282	H6	C1	H7	115.172
H8	C3	H9	115.172	H10	C4	H11	115.172

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: B97D3/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	1.105
2	C	0.032
3	C	1.105
4	C	1.105
5	C	0.032
6	H	-0.563
7	H	-0.563
8	H	-0.563
9	H	-0.563
10	H	-0.563
11	H	-0.563

<r²>	83.965
(<r²>)^1/2	9.163

All results from a given calculation for C5H6 (Propellane)

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₆ (Propellane)