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	hartrees
Energy at 0K	-193.924140
Energy at 298.15K	-193.930409
HF Energy	-193.924140
Nuclear repulsion energy	161.855001

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3060	3044	0.00
2	A₁'	1511	1503	0.00
3	A₁'	1104	1098	0.00
4	A₁'	873	869	0.00
5	A₁"	890	885	0.00
6	A₂'	3138	3121	0.00
7	A₂'	947	942	0.00
8	A₂"	1088	1082	26.86
9	A₂"	581	578	113.21
10	E'	3140	3123	16.30
10	E'	3140	3123	16.30
11	E'	3056	3039	27.90
11	E'	3056	3039	27.91
12	E'	1461	1453	1.71
12	E'	1461	1453	1.71
13	E'	1176	1169	0.16
13	E'	1176	1169	0.16
14	E'	1064	1059	0.71
14	E'	1064	1059	0.71
15	E'	526	523	0.20
15	E'	526	523	0.20
16	E"	1111	1105	0.00
16	E"	1111	1105	0.00
17	E"	1045	1039	0.00
17	E"	1045	1039	0.00
18	E"	680	676	0.00
18	E"	680	676	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.309	0.000
C2	0.000	0.000	0.801
C3	1.134	-0.655	0.000
C4	-1.134	-0.655	0.000
C5	0.000	0.000	-0.801
H6	0.922	1.899	0.000
H7	-0.922	1.899	0.000
H8	1.183	-1.748	0.000
H9	2.105	-0.151	0.000
H10	-2.105	-0.151	0.000
H11	-1.183	-1.748	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5351	2.2678	2.2678	1.5351	1.0942	1.0942	3.2781	2.5621	2.5621	3.2781
C2	1.5351		1.5351	1.5351	1.6028	2.2577	2.2577	2.2577	2.2577	2.2577	2.2577
C3	2.2678	1.5351		2.2678	1.5351	2.5621	3.2781	1.0942	1.0942	3.2781	2.5621
C4	2.2678	1.5351	2.2678		1.5351	3.2781	2.5621	2.5621	3.2781	1.0942	1.0942
C5	1.5351	1.6028	1.5351	1.5351		2.2577	2.2577	2.2577	2.2577	2.2577	2.2577
H6	1.0942	2.2577	2.5621	3.2781	2.2577		1.8439	3.6558	2.3667	3.6558	4.2106
H7	1.0942	2.2577	3.2781	2.5621	2.2577	1.8439		4.2106	3.6558	2.3667	3.6558
H8	3.2781	2.2577	1.0942	2.5621	2.2577	3.6558	4.2106		1.8439	3.6558	2.3667
H9	2.5621	2.2577	1.0942	3.2781	2.2577	2.3667	3.6558	1.8439		4.2106	3.6558
H10	2.5621	2.2577	3.2781	1.0942	2.2577	3.6558	2.3667	3.6558	4.2106		1.8439
H11	3.2781	2.2577	2.5621	1.0942	2.2577	4.2106	3.6558	2.3667	3.6558	1.8439

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.234	C1	C2	C4	95.234
C1	C2	C5	58.531	C1	C5	C2	58.531
C1	C5	C3	95.234	C1	C5	C4	95.234
C2	C1	C5	62.937	C2	C1	H6	117.347
C2	C1	H7	117.347	C2	C3	C5	62.937
C2	C3	H8	117.347	C2	C3	H9	117.347
C2	C4	C5	62.937	C2	C4	H10	117.347
C2	C4	H11	117.347	C3	C2	C4	95.234
C3	C2	C5	58.531	C3	C5	C4	95.234
C4	C2	C5	58.531	C5	C1	H6	117.347
C5	C1	H7	117.347	C5	C3	H8	117.347
C5	C3	H9	117.347	C5	C4	H10	117.347
C5	C4	H11	117.347	H6	C1	H7	114.823
H8	C3	H9	114.823	H10	C4	H11	114.823

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: BLYP/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	-0.154
2	C	-0.201
3	C	-0.154
4	C	-0.154
5	C	-0.201
6	H	0.144
7	H	0.144
8	H	0.144
9	H	0.144
10	H	0.144
11	H	0.144

<r²>	84.807
(<r²>)^1/2	9.209

All results from a given calculation for C5H6 (Propellane)

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

States and conformations

All results from a given calculation for C₅H₆ (Propellane)