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	hartrees
Energy at 0K	-192.706416
Energy at 298.15K	-192.713092
HF Energy	-192.706416
Nuclear repulsion energy	165.098035

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3307	2991	0.00
2	A₁'	1678	1517	0.00
3	A₁'	1250	1130	0.00
4	A₁'	999	903	0.00
5	A₁"	1000	905	0.00
6	A₂'	3384	3059	0.00
7	A₂'	1046	945	0.00
8	A₂"	1245	1126	17.32
9	A₂"	618	558	217.58
10	E'	3389	3064	13.53
10	E'	3389	3064	13.53
11	E'	3300	2984	28.15
11	E'	3300	2984	28.15
12	E'	1631	1475	0.95
12	E'	1631	1475	0.95
13	E'	1346	1217	1.51
13	E'	1346	1217	1.51
14	E'	1194	1080	1.79
14	E'	1194	1080	1.79
15	E'	576	521	0.34
15	E'	576	521	0.34
16	E"	1266	1145	0.00
16	E"	1266	1145	0.00
17	E"	1198	1083	0.00
17	E"	1198	1083	0.00
18	E"	771	697	0.00
18	E"	771	697	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.291	0.000
C2	0.000	0.000	0.772
C3	1.118	-0.645	0.000
C4	-1.118	-0.645	0.000
C5	0.000	0.000	-0.772
H6	0.906	1.870	0.000
H7	-0.906	1.870	0.000
H8	1.166	-1.720	0.000
H9	2.073	-0.150	0.000
H10	-2.073	-0.150	0.000
H11	-1.166	-1.720	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5036	2.2353	2.2353	1.5036	1.0759	1.0759	3.2286	2.5242	2.5242	3.2286
C2	1.5036		1.5036	1.5036	1.5430	2.2168	2.2168	2.2168	2.2168	2.2168	2.2168
C3	2.2353	1.5036		2.2353	1.5036	2.5242	3.2286	1.0759	1.0759	3.2286	2.5242
C4	2.2353	1.5036	2.2353		1.5036	3.2286	2.5242	2.5242	3.2286	1.0759	1.0759
C5	1.5036	1.5430	1.5036	1.5036		2.2168	2.2168	2.2168	2.2168	2.2168	2.2168
H6	1.0759	2.2168	2.5242	3.2286	2.2168		1.8129	3.5995	2.3326	3.5995	4.1455
H7	1.0759	2.2168	3.2286	2.5242	2.2168	1.8129		4.1455	3.5995	2.3326	3.5995
H8	3.2286	2.2168	1.0759	2.5242	2.2168	3.5995	4.1455		1.8129	3.5995	2.3326
H9	2.5242	2.2168	1.0759	3.2286	2.2168	2.3326	3.5995	1.8129		4.1455	3.5995
H10	2.5242	2.2168	3.2286	1.0759	2.2168	3.5995	2.3326	3.5995	4.1455		1.8129
H11	3.2286	2.2168	2.5242	1.0759	2.2168	4.1455	3.5995	2.3326	3.5995	1.8129

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	96.030	C1	C2	C4	96.030
C1	C2	C5	59.128	C1	C5	C2	59.128
C1	C5	C3	96.030	C1	C5	C4	96.030
C2	C1	C5	61.745	C2	C1	H6	117.538
C2	C1	H7	117.538	C2	C3	C5	61.745
C2	C3	H8	117.539	C2	C3	H9	117.539
C2	C4	C5	61.745	C2	C4	H10	117.539
C2	C4	H11	117.539	C3	C2	C4	96.030
C3	C2	C5	59.128	C3	C5	C4	96.030
C4	C2	C5	59.128	C5	C1	H6	117.538
C5	C1	H7	117.538	C5	C3	H8	117.539
C5	C3	H9	117.539	C5	C4	H10	117.539
C5	C4	H11	117.539	H6	C1	H7	114.814
H8	C3	H9	114.814	H10	C4	H11	114.814

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: HF/6-31+G**

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	-0.158
2	C	-0.196
3	C	-0.158
4	C	-0.158
5	C	-0.196
6	H	0.145
7	H	0.145
8	H	0.145
9	H	0.145
10	H	0.145
11	H	0.145

<r²>	82.326
(<r²>)^1/2	9.073

All results from a given calculation for C5H6 (Propellane)

using model chemistry: HF/6-31+G**

States and conformations

All results from a given calculation for C₅H₆ (Propellane)