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	hartrees
Energy at 0K	-192.758239
Energy at 298.15K	-192.764880
HF Energy	-192.758239
Nuclear repulsion energy	165.244976

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3284	2971	0.00
2	A₁'	1669	1509	0.00
3	A₁'	1240	1122	0.00
4	A₁'	1001	905	0.00
5	A₁"	993	899	0.00
6	A₂'	3357	3037	0.00
7	A₂'	1039	940	0.00
8	A₂"	1233	1116	15.40
9	A₂"	604	546	203.59
10	E'	3363	3042	13.47
10	E'	3363	3042	13.47
11	E'	3276	2964	29.52
11	E'	3276	2964	29.52
12	E'	1622	1467	1.26
12	E'	1622	1467	1.26
13	E'	1336	1209	2.41
13	E'	1336	1209	2.41
14	E'	1187	1074	2.26
14	E'	1187	1074	2.26
15	E'	569	515	0.21
15	E'	569	515	0.21
16	E"	1256	1136	0.00
16	E"	1256	1136	0.00
17	E"	1187	1074	0.00
17	E"	1187	1074	0.00
18	E"	759	686	0.00
18	E"	759	686	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.290
C2	0.771	0.000	0.000
C3	0.000	1.117	-0.645
C4	0.000	-1.117	-0.645
C5	-0.771	0.000	0.000
H6	0.000	0.905	1.867
H7	0.000	-0.905	1.867
H8	0.000	1.165	-1.717
H9	0.000	2.069	-0.150
H10	0.000	-2.069	-0.150
H11	0.000	-1.165	-1.717

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5028	2.2343	2.2343	1.5028	1.0733	1.0733	3.2249	2.5211	2.5211	3.2249
C2	1.5028		1.5028	1.5028	1.5419	2.2135	2.2135	2.2135	2.2135	2.2135	2.2135
C3	2.2343	1.5028		2.2343	1.5028	2.5211	3.2249	1.0733	1.0733	3.2249	2.5211
C4	2.2343	1.5028	2.2343		1.5028	3.2249	2.5211	2.5211	3.2249	1.0733	1.0733
C5	1.5028	1.5419	1.5028	1.5028		2.2135	2.2135	2.2135	2.2135	2.2135	2.2135
H6	1.0733	2.2135	2.5211	3.2249	2.2135		1.8099	3.5938	2.3291	3.5938	4.1389
H7	1.0733	2.2135	3.2249	2.5211	2.2135	1.8099		4.1389	3.5938	2.3291	3.5938
H8	3.2249	2.2135	1.0733	2.5211	2.2135	3.5938	4.1389		1.8099	3.5938	2.3291
H9	2.5211	2.2135	1.0733	3.2249	2.2135	2.3291	3.5938	1.8099		4.1389	3.5938
H10	2.5211	2.2135	3.2249	1.0733	2.2135	3.5938	2.3291	3.5938	4.1389		1.8099
H11	3.2249	2.2135	2.5211	1.0733	2.2135	4.1389	3.5938	2.3291	3.5938	1.8099

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	96.040	C1	C2	C4	96.040
C1	C2	C5	59.135	C1	C5	C2	59.135
C1	C5	C3	96.040	C1	C5	C4	96.040
C2	C1	C5	61.730	C2	C1	H6	117.490
C2	C1	H7	117.490	C2	C3	C5	61.730
C2	C3	H8	117.490	C2	C3	H9	117.490
C2	C4	C5	61.730	C2	C4	H10	117.490
C2	C4	H11	117.490	C3	C2	C4	96.040
C3	C2	C5	59.135	C3	C5	C4	96.040
C4	C2	C5	59.135	C5	C1	H6	117.490
C5	C1	H7	117.490	C5	C3	H8	117.490
C5	C3	H9	117.490	C5	C4	H10	117.490
C5	C4	H11	117.490	H6	C1	H7	114.938
H8	C3	H9	114.938	H10	C4	H11	114.938

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: HF/daug-cc-pVTZ

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	-0.852
2	C	-0.794
3	C	-0.965
4	C	-0.965
5	C	-0.794
6	H	0.703
7	H	0.703
8	H	0.745
9	H	0.737
10	H	0.737
11	H	0.745

<r²>	82.102
(<r²>)^1/2	9.061

All results from a given calculation for C5H6 (Propellane)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₆ (Propellane)