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	hartrees
Energy at 0K	-192.853321
Energy at 298.15K	-192.859638
HF Energy	-192.853321
Nuclear repulsion energy	160.954863

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3173	3044	0.00
2	A₁'	1554	1491	0.00
3	A₁'	1063	1020	0.00
4	A₁'	936	898	0.00
5	A₁"	947	909	0.00
6	A₂'	3262	3130	0.00
7	A₂'	942	904	0.00
8	A₂"	1150	1104	67.46
9	A₂"	512	491	83.36
10	E'	3266	3134	4.56
10	E'	3266	3134	4.56
11	E'	3169	3041	11.73
11	E'	3169	3041	11.73
12	E'	1505	1444	7.79
12	E'	1505	1444	7.79
13	E'	1177	1129	0.01
13	E'	1177	1129	0.01
14	E'	1076	1032	1.88
14	E'	1076	1032	1.88
15	E'	547	524	0.12
15	E'	547	524	0.12
16	E"	1166	1119	0.00
16	E"	1166	1119	0.00
17	E"	1114	1069	0.00
17	E"	1114	1069	0.00
18	E"	683	655	0.00
18	E"	683	655	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.309	0.000
C2	0.000	0.000	0.830
C3	1.134	-0.655	0.000
C4	-1.134	-0.655	0.000
C5	0.000	0.000	-0.830
H6	0.921	1.884	0.000
H7	-0.921	1.884	0.000
H8	1.172	-1.740	0.000
H9	2.092	-0.145	0.000
H10	-2.092	-0.145	0.000
H11	-1.172	-1.740	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5502	2.2679	2.2679	1.5502	1.0856	1.0856	3.2663	2.5480	2.5480	3.2663
C2	1.5502		1.5502	1.5502	1.6598	2.2555	2.2555	2.2555	2.2555	2.2555	2.2555
C3	2.2679	1.5502		2.2679	1.5502	2.5480	3.2663	1.0856	1.0856	3.2663	2.5480
C4	2.2679	1.5502	2.2679		1.5502	3.2663	2.5480	2.5480	3.2663	1.0856	1.0856
C5	1.5502	1.6598	1.5502	1.5502		2.2555	2.2555	2.2555	2.2555	2.2555	2.2555
H6	1.0856	2.2555	2.5480	3.2663	2.2555		1.8416	3.6326	2.3430	3.6326	4.1846
H7	1.0856	2.2555	3.2663	2.5480	2.2555	1.8416		4.1846	3.6326	2.3430	3.6326
H8	3.2663	2.2555	1.0856	2.5480	2.2555	3.6326	4.1846		1.8416	3.6326	2.3430
H9	2.5480	2.2555	1.0856	3.2663	2.2555	2.3430	3.6326	1.8416		4.1846	3.6326
H10	2.5480	2.2555	3.2663	1.0856	2.2555	3.6326	2.3430	3.6326	4.1846		1.8416
H11	3.2663	2.2555	2.5480	1.0856	2.2555	4.1846	3.6326	2.3430	3.6326	1.8416

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	94.020	C1	C2	C4	94.020
C1	C2	C5	57.633	C1	C5	C2	57.633
C1	C5	C3	94.020	C1	C5	C4	94.020
C2	C1	C5	64.735	C2	C1	H6	116.576
C2	C1	H7	116.576	C2	C3	C5	64.735
C2	C3	H8	116.576	C2	C3	H9	116.576
C2	C4	C5	64.735	C2	C4	H10	116.576
C2	C4	H11	116.576	C3	C2	C4	94.020
C3	C2	C5	57.633	C3	C5	C4	94.020
C4	C2	C5	57.633	C5	C1	H6	116.576
C5	C1	H7	116.576	C5	C3	H8	116.576
C5	C3	H9	116.576	C5	C4	H10	116.576
C5	C4	H11	116.576	H6	C1	H7	116.033
H8	C3	H9	116.033	H10	C4	H11	116.033

All results from a given calculation for C₅H₆ (Propellane)

using model chemistry: B3PW91/3-21G*

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	-0.397
2	C	-0.132
3	C	-0.397
4	C	-0.397
5	C	-0.132
6	H	0.243
7	H	0.243
8	H	0.243
9	H	0.243
10	H	0.243
11	H	0.243

<r²>	84.668
(<r²>)^1/2	9.202

All results from a given calculation for C5H6 (Propellane)

using model chemistry: B3PW91/3-21G*

States and conformations

All results from a given calculation for C₅H₆ (Propellane)