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	hartrees
Energy at 0K	-194.029818
Energy at 298.15K	-194.036303
HF Energy	-194.029818
Nuclear repulsion energy	164.463004

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3158	3013	0.00
2	A₁'	1546	1474	0.00
3	A₁'	1184	1129	0.00
4	A₁'	936	893	0.00
5	A₁"	929	887	0.00
6	A₂'	3244	3095	0.00
7	A₂'	966	922	0.00
8	A₂"	1124	1072	27.79
9	A₂"	630	601	139.34
10	E'	3246	3097	8.55
10	E'	3246	3097	8.55
11	E'	3154	3009	21.40
11	E'	3154	3009	21.41
12	E'	1494	1426	3.45
12	E'	1494	1426	3.45
13	E'	1244	1187	1.51
13	E'	1244	1187	1.50
14	E'	1114	1063	1.39
14	E'	1114	1063	1.39
15	E'	536	511	0.12
15	E'	536	511	0.12
16	E"	1171	1117	0.00
16	E"	1171	1117	0.00
17	E"	1081	1031	0.00
17	E"	1081	1031	0.00
18	E"	747	713	0.00
18	E"	747	713	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.292	0.000
C2	0.000	0.000	0.779
C3	1.119	-0.646	0.000
C4	-1.119	-0.646	0.000
C5	0.000	0.000	-0.779
H6	0.915	1.871	0.000
H7	-0.915	1.871	0.000
H8	1.163	-1.728	0.000
H9	2.078	-0.143	0.000
H10	-2.078	-0.143	0.000
H11	-1.163	-1.728	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5090	2.2380	2.2380	1.5090	1.0832	1.0832	3.2366	2.5255	2.5255	3.2366
C2	1.5090		1.5090	1.5090	1.5589	2.2242	2.2242	2.2242	2.2242	2.2242	2.2242
C3	2.2380	1.5090		2.2380	1.5090	2.5255	3.2366	1.0832	1.0832	3.2366	2.5255
C4	2.2380	1.5090	2.2380		1.5090	3.2366	2.5255	2.5255	3.2366	1.0832	1.0832
C5	1.5090	1.5589	1.5090	1.5090		2.2242	2.2242	2.2242	2.2242	2.2242	2.2242
H6	1.0832	2.2242	2.5255	3.2366	2.2242		1.8308	3.6081	2.3257	3.6081	4.1564
H7	1.0832	2.2242	3.2366	2.5255	2.2242	1.8308		4.1564	3.6081	2.3257	3.6081
H8	3.2366	2.2242	1.0832	2.5255	2.2242	3.6081	4.1564		1.8308	3.6081	2.3257
H9	2.5255	2.2242	1.0832	3.2366	2.2242	2.3257	3.6081	1.8308		4.1564	3.6081
H10	2.5255	2.2242	3.2366	1.0832	2.2242	3.6081	2.3257	3.6081	4.1564		1.8308
H11	3.2366	2.2242	2.5255	1.0832	2.2242	4.1564	3.6081	2.3257	3.6081	1.8308

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.727	C1	C2	C4	95.727
C1	C2	C5	58.900	C1	C5	C2	58.900
C1	C5	C3	95.727	C1	C5	C4	95.727
C2	C1	C5	62.201	C2	C1	H6	117.245
C2	C1	H7	117.245	C2	C3	C5	62.201
C2	C3	H8	117.245	C2	C3	H9	117.245
C2	C4	C5	62.201	C2	C4	H10	117.245
C2	C4	H11	117.245	C3	C2	C4	95.727
C3	C2	C5	58.900	C3	C5	C4	95.727
C4	C2	C5	58.900	C5	C1	H6	117.245
C5	C1	H7	117.245	C5	C3	H8	117.245
C5	C3	H9	117.245	C5	C4	H10	117.245
C5	C4	H11	117.245	H6	C1	H7	115.360
H8	C3	H9	115.360	H10	C4	H11	115.360

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: mPW1PW91/TZVP

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	-0.489
2	C	0.295
3	C	-0.489
4	C	-0.489
5	C	0.295
6	H	0.146
7	H	0.146
8	H	0.146
9	H	0.146
10	H	0.146
11	H	0.146

<r²>	82.367
(<r²>)^1/2	9.076

All results from a given calculation for C5H6 (Propellane)

using model chemistry: mPW1PW91/TZVP

States and conformations

All results from a given calculation for C₅H₆ (Propellane)