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	hartrees
Energy at 0K	-193.496096
Energy at 298.15K	-193.502593
HF Energy	-192.704583
Nuclear repulsion energy	163.454404

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁'	3185	3185
2	A₁'	1580	1580
3	A₁'	1158	1158
4	A₁'	920	920
5	A₁"	938	938
6	A₂'	3270	3270
7	A₂'	984	984
8	A₂"	1150	1150
9	A₂"	644	644
10	E'	3274	3274
10	E'	3273	3273
11	E'	3180	3180
11	E'	3180	3180
12	E'	1534	1534
12	E'	1534	1534
13	E'	1241	1241
13	E'	1240	1240
14	E'	1122	1122
14	E'	1122	1122
15	E'	542	542
15	E'	541	541
16	E"	1167	1167
16	E"	1167	1167
17	E"	1103	1103
17	E"	1103	1103
18	E"	752	752
18	E"	752	752

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.295	0.000
C2	0.000	0.000	0.796
C3	1.122	-0.648	0.000
C4	-1.122	-0.648	0.000
C5	0.000	0.000	-0.796
H6	0.915	1.877	0.000
H7	-0.915	1.877	0.000
H8	1.168	-1.731	0.000
H9	2.083	-0.146	0.000
H10	-2.083	-0.146	0.000
H11	-1.168	-1.731	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5202	2.2430	2.2430	1.5202	1.0842	1.0842	3.2433	2.5328	2.5328	3.2433
C2	1.5202		1.5202	1.5202	1.5923	2.2346	2.2346	2.2346	2.2346	2.2346	2.2346
C3	2.2430	1.5202		2.2430	1.5202	2.5328	3.2433	1.0842	1.0842	3.2433	2.5328
C4	2.2430	1.5202	2.2430		1.5202	3.2433	2.5328	2.5328	3.2433	1.0842	1.0842
C5	1.5202	1.5923	1.5202	1.5202		2.2346	2.2346	2.2346	2.2346	2.2346	2.2346
H6	1.0842	2.2346	2.5328	3.2433	2.2346		1.8296	3.6164	2.3360	3.6164	4.1656
H7	1.0842	2.2346	3.2433	2.5328	2.2346	1.8296		4.1656	3.6164	2.3360	3.6164
H8	3.2433	2.2346	1.0842	2.5328	2.2346	3.6164	4.1656		1.8296	3.6164	2.3360
H9	2.5328	2.2346	1.0842	3.2433	2.2346	2.3360	3.6164	1.8296		4.1656	3.6164
H10	2.5328	2.2346	3.2433	1.0842	2.2346	3.6164	2.3360	3.6164	4.1656		1.8296
H11	3.2433	2.2346	2.5328	1.0842	2.2346	4.1656	3.6164	2.3360	3.6164	1.8296

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.081	C1	C2	C4	95.081
C1	C2	C5	58.418	C1	C5	C2	58.418
C1	C5	C3	95.081	C1	C5	C4	95.081
C2	C1	C5	63.165	C2	C1	H6	117.205
C2	C1	H7	117.205	C2	C3	C5	63.165
C2	C3	H8	117.205	C2	C3	H9	117.205
C2	C4	C5	63.165	C2	C4	H10	117.205
C2	C4	H11	117.205	C3	C2	C4	95.081
C3	C2	C5	58.418	C3	C5	C4	95.081
C4	C2	C5	58.418	C5	C1	H6	117.205
C5	C1	H7	117.205	C5	C3	H8	117.205
C5	C3	H9	117.205	C5	C4	H10	117.205
C5	C4	H11	117.205	H6	C1	H7	115.087
H8	C3	H9	115.087	H10	C4	H11	115.087

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: QCISD(T)=FULL/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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All results from a given calculation for C5H6 (Propellane)

using model chemistry: QCISD(T)=FULL/6-31+G**

States and conformations

All results from a given calculation for C₅H₆ (Propellane)