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	hartrees
Energy at 0K	-192.747901
Energy at 298.15K	-192.754561
HF Energy	-192.747901
Nuclear repulsion energy	165.159516

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3290	2989	0.00
2	A₁'	1668	1515	0.00
3	A₁'	1238	1124	0.00
4	A₁'	997	906	0.00
5	A₁"	1004	912	0.00
6	A₂'	3365	3058	0.00
7	A₂'	1039	944	0.00
8	A₂"	1238	1125	16.99
9	A₂"	601	546	211.51
10	E'	3371	3063	13.97
10	E'	3371	3063	13.97
11	E'	3282	2982	29.48
11	E'	3282	2982	29.48
12	E'	1622	1474	1.05
12	E'	1622	1474	1.05
13	E'	1335	1213	1.90
13	E'	1335	1213	1.90
14	E'	1186	1078	2.60
14	E'	1186	1078	2.60
15	E'	572	519	0.22
15	E'	572	519	0.22
16	E"	1263	1147	0.00
16	E"	1263	1147	0.00
17	E"	1191	1082	0.00
17	E"	1191	1082	0.00
18	E"	759	689	0.00
18	E"	759	689	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.290	0.000
C2	0.000	0.000	0.771
C3	1.118	-0.645	0.000
C4	-1.118	-0.645	0.000
C5	0.000	0.000	-0.771
H6	0.906	1.868	0.000
H7	-0.906	1.868	0.000
H8	1.165	-1.719	0.000
H9	2.071	-0.149	0.000
H10	-2.071	-0.149	0.000
H11	-1.165	-1.719	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5034	2.2350	2.2350	1.5034	1.0746	1.0746	3.2266	2.5220	2.5220	3.2266
C2	1.5034		1.5034	1.5034	1.5428	2.2148	2.2148	2.2148	2.2148	2.2148	2.2148
C3	2.2350	1.5034		2.2350	1.5034	2.5220	3.2266	1.0746	1.0746	3.2266	2.5220
C4	2.2350	1.5034	2.2350		1.5034	3.2266	2.5220	2.5220	3.2266	1.0746	1.0746
C5	1.5034	1.5428	1.5034	1.5034		2.2148	2.2148	2.2148	2.2148	2.2148	2.2148
H6	1.0746	2.2148	2.5220	3.2266	2.2148		1.8123	3.5960	2.3292	3.5960	4.1415
H7	1.0746	2.2148	3.2266	2.5220	2.2148	1.8123		4.1415	3.5960	2.3292	3.5960
H8	3.2266	2.2148	1.0746	2.5220	2.2148	3.5960	4.1415		1.8123	3.5960	2.3292
H9	2.5220	2.2148	1.0746	3.2266	2.2148	2.3292	3.5960	1.8123		4.1415	3.5960
H10	2.5220	2.2148	3.2266	1.0746	2.2148	3.5960	2.3292	3.5960	4.1415		1.8123
H11	3.2266	2.2148	2.5220	1.0746	2.2148	4.1415	3.5960	2.3292	3.5960	1.8123

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	96.031	C1	C2	C4	96.031
C1	C2	C5	59.128	C1	C5	C2	59.128
C1	C5	C3	96.031	C1	C5	C4	96.031
C2	C1	C5	61.744	C2	C1	H6	117.472
C2	C1	H7	117.472	C2	C3	C5	61.744
C2	C3	H8	117.472	C2	C3	H9	117.472
C2	C4	C5	61.744	C2	C4	H10	117.472
C2	C4	H11	117.472	C3	C2	C4	96.031
C3	C2	C5	59.128	C3	C5	C4	96.031
C4	C2	C5	59.128	C5	C1	H6	117.472
C5	C1	H7	117.472	C5	C3	H8	117.472
C5	C3	H9	117.472	C5	C4	H10	117.472
C5	C4	H11	117.472	H6	C1	H7	114.977
H8	C3	H9	114.977	H10	C4	H11	114.977

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: HF/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	-0.455
2	C	0.334
3	C	-0.455
4	C	-0.455
5	C	0.334
6	H	0.116
7	H	0.116
8	H	0.116
9	H	0.116
10	H	0.116
11	H	0.116

<r²>	82.151
(<r²>)^1/2	9.064

All results from a given calculation for C5H6 (Propellane)

using model chemistry: HF/TZVP

States and conformations

All results from a given calculation for C₅H₆ (Propellane)