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	hartrees
Energy at 0K	-193.945044
Energy at 298.15K	-193.951335
HF Energy	-193.945044
Nuclear repulsion energy	160.168122

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3164	3041	0.00
2	A₁'	1548	1488	0.00
3	A₁'	1112	1069	0.00
4	A₁'	882	847	0.00
5	A₁"	927	891	0.00
6	A₂'	3252	3126	0.00
7	A₂'	962	924	0.00
8	A₂"	1156	1111	49.78
9	A₂"	534	514	111.95
10	E'	3263	3136	21.53
10	E'	3263	3136	21.53
11	E'	3157	3035	33.60
11	E'	3157	3035	33.59
12	E'	1506	1447	9.33
12	E'	1506	1447	9.33
13	E'	1199	1152	0.40
13	E'	1199	1152	0.40
14	E'	1077	1035	1.30
14	E'	1077	1035	1.30
15	E'	533	512	0.00
15	E'	533	512	0.00
16	E"	1145	1100	0.00
16	E"	1145	1100	0.00
17	E"	1117	1074	0.00
17	E"	1117	1074	0.00
18	E"	678	652	0.00
18	E"	678	652	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.318	0.000
C2	0.000	0.000	0.830
C3	1.142	-0.659	0.000
C4	-1.142	-0.659	0.000
C5	0.000	0.000	-0.830
H6	0.915	1.906	0.000
H7	-0.915	1.906	0.000
H8	1.193	-1.745	0.000
H9	2.108	-0.161	0.000
H10	-2.108	-0.161	0.000
H11	-1.193	-1.745	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5575	2.2831	2.2831	1.5575	1.0873	1.0873	3.2875	2.5750	2.5750	3.2875
C2	1.5575		1.5575	1.5575	1.6593	2.2711	2.2711	2.2711	2.2711	2.2711	2.2711
C3	2.2831	1.5575		2.2831	1.5575	2.5750	3.2875	1.0873	1.0873	3.2875	2.5750
C4	2.2831	1.5575	2.2831		1.5575	3.2875	2.5750	2.5750	3.2875	1.0873	1.0873
C5	1.5575	1.6593	1.5575	1.5575		2.2711	2.2711	2.2711	2.2711	2.2711	2.2711
H6	1.0873	2.2711	2.5750	3.2875	2.2711		1.8296	3.6617	2.3864	3.6617	4.2159
H7	1.0873	2.2711	3.2875	2.5750	2.2711	1.8296		4.2159	3.6617	2.3864	3.6617
H8	3.2875	2.2711	1.0873	2.5750	2.2711	3.6617	4.2159		1.8296	3.6617	2.3864
H9	2.5750	2.2711	1.0873	3.2875	2.2711	2.3864	3.6617	1.8296		4.2159	3.6617
H10	2.5750	2.2711	3.2875	1.0873	2.2711	3.6617	2.3864	3.6617	4.2159		1.8296
H11	3.2875	2.2711	2.5750	1.0873	2.2711	4.2159	3.6617	2.3864	3.6617	1.8296

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	94.265	C1	C2	C4	94.265
C1	C2	C5	57.813	C1	C5	C2	57.813
C1	C5	C3	94.265	C1	C5	C4	94.265
C2	C1	C5	64.374	C2	C1	H6	117.225
C2	C1	H7	117.225	C2	C3	C5	64.374
C2	C3	H8	117.225	C2	C3	H9	117.226
C2	C4	C5	64.374	C2	C4	H10	117.226
C2	C4	H11	117.225	C3	C2	C4	94.265
C3	C2	C5	57.813	C3	C5	C4	94.265
C4	C2	C5	57.813	C5	C1	H6	117.225
C5	C1	H7	117.225	C5	C3	H8	117.225
C5	C3	H9	117.226	C5	C4	H10	117.226
C5	C4	H11	117.225	H6	C1	H7	114.555
H8	C3	H9	114.555	H10	C4	H11	114.555

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: B3LYP/LANL2DZ

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	-0.508
2	C	0.097
3	C	-0.508
4	C	-0.508
5	C	0.097
6	H	0.222
7	H	0.222
8	H	0.222
9	H	0.222
10	H	0.222
11	H	0.222

<r²>	85.441
(<r²>)^1/2	9.243

All results from a given calculation for C5H6 (Propellane)

using model chemistry: B3LYP/LANL2DZ

States and conformations

All results from a given calculation for C₅H₆ (Propellane)