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	hartrees
Energy at 0K	-193.945684
Energy at 298.15K	-193.952150
HF Energy	-193.945684
Nuclear repulsion energy	163.900266

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3158	3022	0.00
2	A₁'	1565	1497	0.00
3	A₁'	1182	1131	0.00
4	A₁'	927	887	0.00
5	A₁"	923	883	0.00
6	A₂'	3239	3099	0.00
7	A₂'	976	934	0.00
8	A₂"	1132	1083	23.21
9	A₂"	644	616	121.12
10	E'	3241	3100	12.39
10	E'	3241	3100	12.39
11	E'	3155	3018	24.81
11	E'	3155	3018	24.81
12	E'	1514	1449	1.87
12	E'	1514	1449	1.87
13	E'	1250	1196	1.01
13	E'	1250	1196	1.01
14	E'	1120	1071	1.22
14	E'	1120	1071	1.22
15	E'	538	515	0.26
15	E'	538	515	0.26
16	E"	1174	1123	0.00
16	E"	1174	1123	0.00
17	E"	1083	1036	0.00
17	E"	1083	1036	0.00
18	E"	758	725	0.00
18	E"	758	725	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.294	0.000
C2	0.000	0.000	0.786
C3	1.120	-0.647	0.000
C4	-1.120	-0.647	0.000
C5	0.000	0.000	-0.786
H6	0.917	1.880	0.000
H7	-0.917	1.880	0.000
H8	1.170	-1.734	0.000
H9	2.086	-0.146	0.000
H10	-2.086	-0.146	0.000
H11	-1.170	-1.734	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5135	2.2404	2.2404	1.5135	1.0882	1.0882	3.2455	2.5349	2.5349	3.2455
C2	1.5135		1.5135	1.5135	1.5715	2.2343	2.2343	2.2343	2.2343	2.2343	2.2343
C3	2.2404	1.5135		2.2404	1.5135	2.5349	3.2455	1.0882	1.0882	3.2455	2.5349
C4	2.2404	1.5135	2.2404		1.5135	3.2455	2.5349	2.5349	3.2455	1.0882	1.0882
C5	1.5135	1.5715	1.5135	1.5135		2.2343	2.2343	2.2343	2.2343	2.2343	2.2343
H6	1.0882	2.2343	2.5349	3.2455	2.2343		1.8333	3.6226	2.3395	3.6226	4.1728
H7	1.0882	2.2343	3.2455	2.5349	2.2343	1.8333		4.1728	3.6226	2.3395	3.6226
H8	3.2455	2.2343	1.0882	2.5349	2.2343	3.6226	4.1728		1.8333	3.6226	2.3395
H9	2.5349	2.2343	1.0882	3.2455	2.2343	2.3395	3.6226	1.8333		4.1728	3.6226
H10	2.5349	2.2343	3.2455	1.0882	2.2343	3.6226	2.3395	3.6226	4.1728		1.8333
H11	3.2455	2.2343	2.5349	1.0882	2.2343	4.1728	3.6226	2.3395	3.6226	1.8333

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.490	C1	C2	C4	95.490
C1	C2	C5	58.722	C1	C5	C2	58.722
C1	C5	C3	95.490	C1	C5	C4	95.490
C2	C1	C5	62.555	C2	C1	H6	117.425
C2	C1	H7	117.425	C2	C3	C5	62.555
C2	C3	H8	117.425	C2	C3	H9	117.425
C2	C4	C5	62.555	C2	C4	H10	117.425
C2	C4	H11	117.425	C3	C2	C4	95.490
C3	C2	C5	58.722	C3	C5	C4	95.490
C4	C2	C5	58.722	C5	C1	H6	117.425
C5	C1	H7	117.425	C5	C3	H8	117.425
C5	C3	H9	117.425	C5	C4	H10	117.425
C5	C4	H11	117.425	H6	C1	H7	114.780
H8	C3	H9	114.780	H10	C4	H11	114.780

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: B3PW91/6-31G*

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	-0.418
2	C	0.070
3	C	-0.418
4	C	-0.418
5	C	0.070
6	H	0.185
7	H	0.185
8	H	0.185
9	H	0.185
10	H	0.185
11	H	0.185

<r²>	82.441
(<r²>)^1/2	9.080

All results from a given calculation for C5H6 (Propellane)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₅H₆ (Propellane)