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	hartrees
Energy at 0K	-192.948249
Energy at 298.15K	-192.954509
HF Energy	-192.948249
Nuclear repulsion energy	160.347061

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3158	3049	0.00
2	A₁'	1557	1504	0.00
3	A₁'	1044	1008	0.00
4	A₁'	930	898	0.00
5	A₁"	942	910	0.00
6	A₂'	3245	3133	0.00
7	A₂'	933	901	0.00
8	A₂"	1151	1112	63.82
9	A₂"	498	480	77.82
10	E'	3248	3137	7.69
10	E'	3248	3137	7.69
11	E'	3154	3046	17.55
11	E'	3154	3046	17.54
12	E'	1508	1456	4.59
12	E'	1508	1456	4.59
13	E'	1167	1127	0.00
13	E'	1167	1127	0.00
14	E'	1063	1027	1.67
14	E'	1063	1027	1.67
15	E'	531	513	0.18
15	E'	531	513	0.17
16	E"	1160	1120	0.00
16	E"	1160	1120	0.00
17	E"	1111	1073	0.00
17	E"	1111	1073	0.00
18	E"	673	650	0.00
18	E"	673	650	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.312	0.000
C2	0.000	0.000	0.839
C3	1.137	-0.656	0.000
C4	-1.137	-0.656	0.000
C5	0.000	0.000	-0.839
H6	0.922	1.887	0.000
H7	-0.922	1.887	0.000
H8	1.173	-1.742	0.000
H9	2.095	-0.145	0.000
H10	-2.095	-0.145	0.000
H11	-1.173	-1.742	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5576	2.2733	2.2733	1.5576	1.0861	1.0861	3.2719	2.5523	2.5523	3.2719
C2	1.5576		1.5576	1.5576	1.6774	2.2614	2.2614	2.2614	2.2614	2.2614	2.2614
C3	2.2733	1.5576		2.2733	1.5576	2.5523	3.2719	1.0861	1.0861	3.2719	2.5523
C4	2.2733	1.5576	2.2733		1.5576	3.2719	2.5523	2.5523	3.2719	1.0861	1.0861
C5	1.5576	1.6774	1.5576	1.5576		2.2614	2.2614	2.2614	2.2614	2.2614	2.2614
H6	1.0861	2.2614	2.5523	3.2719	2.2614		1.8435	3.6375	2.3466	3.6375	4.1901
H7	1.0861	2.2614	3.2719	2.5523	2.2614	1.8435		4.1901	3.6375	2.3466	3.6375
H8	3.2719	2.2614	1.0861	2.5523	2.2614	3.6375	4.1901		1.8435	3.6375	2.3466
H9	2.5523	2.2614	1.0861	3.2719	2.2614	2.3466	3.6375	1.8435		4.1901	3.6375
H10	2.5523	2.2614	3.2719	1.0861	2.2614	3.6375	2.3466	3.6375	4.1901		1.8435
H11	3.2719	2.2614	2.5523	1.0861	2.2614	4.1901	3.6375	2.3466	3.6375	1.8435

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	93.732	C1	C2	C4	93.732
C1	C2	C5	57.421	C1	C5	C2	57.421
C1	C5	C3	93.732	C1	C5	C4	93.732
C2	C1	C5	65.158	C2	C1	H6	116.469
C2	C1	H7	116.469	C2	C3	C5	65.158
C2	C3	H8	116.469	C2	C3	H9	116.469
C2	C4	C5	65.158	C2	C4	H10	116.469
C2	C4	H11	116.469	C3	C2	C4	93.732
C3	C2	C5	57.421	C3	C5	C4	93.732
C4	C2	C5	57.421	C5	C1	H6	116.469
C5	C1	H7	116.469	C5	C3	H8	116.469
C5	C3	H9	116.469	C5	C4	H10	116.469
C5	C4	H11	116.469	H6	C1	H7	116.133
H8	C3	H9	116.133	H10	C4	H11	116.133

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: TPSSh/3-21G*

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	-0.373
2	C	-0.148
3	C	-0.373
4	C	-0.373
5	C	-0.148
6	H	0.236
7	H	0.236
8	H	0.236
9	H	0.236
10	H	0.236
11	H	0.236

<r²>	85.136
(<r²>)^1/2	9.227

All results from a given calculation for C5H6 (Propellane)

using model chemistry: TPSSh/3-21G*

States and conformations

All results from a given calculation for C₅H₆ (Propellane)