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	hartrees
Energy at 0K	-193.961740
Energy at 298.15K	-193.968215
HF Energy	-193.961740
Nuclear repulsion energy	164.600736

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3157	3026	0.00
2	A₁'	1549	1485	0.00
3	A₁'	1197	1147	0.00
4	A₁'	940	901	0.00
5	A₁"	929	891	0.00
6	A₂'	3242	3107	0.00
7	A₂'	964	924	0.00
8	A₂"	1122	1076	27.37
9	A₂"	649	622	133.20
10	E'	3244	3109	15.59
10	E'	3244	3109	15.57
11	E'	3153	3022	29.14
11	E'	3153	3022	29.12
12	E'	1500	1438	2.71
12	E'	1500	1438	2.72
13	E'	1255	1203	2.26
13	E'	1255	1203	2.26
14	E'	1117	1070	1.21
14	E'	1117	1070	1.22
15	E'	523	501	0.19
15	E'	523	501	0.19
16	E"	1178	1129	0.00
16	E"	1178	1129	0.00
17	E"	1076	1032	0.00
17	E"	1076	1032	0.00
18	E"	764	732	0.00
18	E"	764	732	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.289	0.000
C2	0.000	0.000	0.782
C3	1.116	-0.644	0.000
C4	-1.116	-0.644	0.000
C5	0.000	0.000	-0.782
H6	0.914	1.870	0.000
H7	-0.914	1.870	0.000
H8	1.163	-1.727	0.000
H9	2.077	-0.143	0.000
H10	-2.077	-0.143	0.000
H11	-1.163	-1.727	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5073	2.2321	2.2321	1.5073	1.0833	1.0833	3.2318	2.5226	2.5226	3.2318
C2	1.5073		1.5073	1.5073	1.5635	2.2236	2.2236	2.2236	2.2236	2.2236	2.2236
C3	2.2321	1.5073		2.2321	1.5073	2.5226	3.2318	1.0833	1.0833	3.2318	2.5226
C4	2.2321	1.5073	2.2321		1.5073	3.2318	2.5226	2.5226	3.2318	1.0833	1.0833
C5	1.5073	1.5635	1.5073	1.5073		2.2236	2.2236	2.2236	2.2236	2.2236	2.2236
H6	1.0833	2.2236	2.5226	3.2318	2.2236		1.8282	3.6055	2.3252	3.6055	4.1533
H7	1.0833	2.2236	3.2318	2.5226	2.2236	1.8282		4.1533	3.6055	2.3252	3.6055
H8	3.2318	2.2236	1.0833	2.5226	2.2236	3.6055	4.1533		1.8282	3.6055	2.3252
H9	2.5226	2.2236	1.0833	3.2318	2.2236	2.3252	3.6055	1.8282		4.1533	3.6055
H10	2.5226	2.2236	3.2318	1.0833	2.2236	3.6055	2.3252	3.6055	4.1533		1.8282
H11	3.2318	2.2236	2.5226	1.0833	2.2236	4.1533	3.6055	2.3252	3.6055	1.8282

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.537	C1	C2	C4	95.537
C1	C2	C5	58.758	C1	C5	C2	58.758
C1	C5	C3	95.537	C1	C5	C4	95.537
C2	C1	C5	62.484	C2	C1	H6	117.316
C2	C1	H7	117.316	C2	C3	C5	62.484
C2	C3	H8	117.316	C2	C3	H9	117.316
C2	C4	C5	62.484	C2	C4	H10	117.316
C2	C4	H11	117.316	C3	C2	C4	95.537
C3	C2	C5	58.758	C3	C5	C4	95.537
C4	C2	C5	58.758	C5	C1	H6	117.316
C5	C1	H7	117.316	C5	C3	H8	117.316
C5	C3	H9	117.316	C5	C4	H10	117.316
C5	C4	H11	117.316	H6	C1	H7	115.078
H8	C3	H9	115.078	H10	C4	H11	115.078

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: B1B95/6-311G*

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	-0.476
2	C	0.019
3	C	-0.476
4	C	-0.476
5	C	0.019
6	H	0.232
7	H	0.232
8	H	0.232
9	H	0.232
10	H	0.232
11	H	0.232

<r²>	82.188
(<r²>)^1/2	9.066

All results from a given calculation for C5H6 (Propellane)

using model chemistry: B1B95/6-311G*

States and conformations

All results from a given calculation for C₅H₆ (Propellane)