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	hartrees
Energy at 0K	-191.302876
Energy at 298.15K	-191.309223
HF Energy	-191.192467
Nuclear repulsion energy	159.669970

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3422	3422	0.00
2	A₁'	1680	1680	0.00
3	A₁'	1173	1173	0.00
4	A₁'	950	950	0.00
5	A₁"	1044	1044	0.00
6	A₂'	3569	3569	0.00
7	A₂'	1009	1009	0.00
8	A₂"	1271	1271	12.64
9	A₂"	709	709	61.23
10	E'	3572	3572	0.19
10	E'	3572	3572	0.19
11	E'	3421	3421	0.83
11	E'	3421	3421	0.83
12	E'	1642	1642	0.20
12	E'	1642	1642	0.20
13	E'	1294	1294	0.28
13	E'	1294	1294	0.28
14	E'	1157	1157	3.41
14	E'	1157	1157	3.41
15	E'	555	555	0.19
15	E'	555	555	0.19
16	E"	1250	1250	0.00
16	E"	1250	1250	0.00
17	E"	1201	1201	0.00
17	E"	1201	1201	0.00
18	E"	843	843	0.00
18	E"	843	843	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.303	0.000
C2	0.000	0.000	0.861
C3	1.128	-0.652	0.000
C4	-1.128	-0.652	0.000
C5	0.000	0.000	-0.861
H6	0.922	1.900	0.000
H7	-0.922	1.900	0.000
H8	1.185	-1.749	0.000
H9	2.107	-0.152	0.000
H10	-2.107	-0.152	0.000
H11	-1.185	-1.749	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5616	2.2570	2.2570	1.5616	1.0986	1.0986	3.2736	2.5602	2.5602	3.2736
C2	1.5616		1.5616	1.5616	1.7211	2.2808	2.2808	2.2808	2.2808	2.2808	2.2808
C3	2.2570	1.5616		2.2570	1.5616	2.5602	3.2736	1.0986	1.0986	3.2736	2.5602
C4	2.2570	1.5616	2.2570		1.5616	3.2736	2.5602	2.5602	3.2736	1.0986	1.0986
C5	1.5616	1.7211	1.5616	1.5616		2.2808	2.2808	2.2808	2.2808	2.2808	2.2808
H6	1.0986	2.2808	2.5602	3.2736	2.2808		1.8440	3.6584	2.3695	3.6584	4.2135
H7	1.0986	2.2808	3.2736	2.5602	2.2808	1.8440		4.2135	3.6584	2.3695	3.6584
H8	3.2736	2.2808	1.0986	2.5602	2.2808	3.6584	4.2135		1.8440	3.6584	2.3695
H9	2.5602	2.2808	1.0986	3.2736	2.2808	2.3695	3.6584	1.8440		4.2135	3.6584
H10	2.5602	2.2808	3.2736	1.0986	2.2808	3.6584	2.3695	3.6584	4.2135		1.8440
H11	3.2736	2.2808	2.5602	1.0986	2.2808	4.2135	3.6584	2.3695	3.6584	1.8440

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	92.549	C1	C2	C4	92.549
C1	C2	C5	56.559	C1	C5	C2	56.559
C1	C5	C3	92.549	C1	C5	C4	92.549
C2	C1	C5	66.882	C2	C1	H6	116.980
C2	C1	H7	116.980	C2	C3	C5	66.882
C2	C3	H8	116.980	C2	C3	H9	116.980
C2	C4	C5	66.882	C2	C4	H10	116.980
C2	C4	H11	116.980	C3	C2	C4	92.549
C3	C2	C5	56.559	C3	C5	C4	92.549
C4	C2	C5	56.559	C5	C1	H6	116.980
C5	C1	H7	116.980	C5	C3	H8	116.980
C5	C3	H9	116.980	C5	C4	H10	116.980
C5	C4	H11	116.980	H6	C1	H7	114.131
H8	C3	H9	114.131	H10	C4	H11	114.131

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: B2PLYP/STO-3G

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	-0.132
2	C	-0.045
3	C	-0.132
4	C	-0.132
5	C	-0.045
6	H	0.081
7	H	0.081
8	H	0.081
9	H	0.081
10	H	0.081
11	H	0.081

<r²>	84.198
(<r²>)^1/2	9.176

All results from a given calculation for C5H6 (Propellane)

using model chemistry: B2PLYP/STO-3G

States and conformations

All results from a given calculation for C₅H₆ (Propellane)