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	hartrees
Energy at 0K	-117.912402
Energy at 298.15K	-117.918703
HF Energy	-117.912402
Nuclear repulsion energy	75.447631

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3119	3030	0.00
2	A₁'	1494	1452	0.00
3	A₁'	1212	1178	0.00
4	A₁"	1113	1081	0.00
5	A₂'	1057	1027	0.00
6	A₂"	3220	3129	29.11
7	A₂"	837	813	0.35
8	E'	3107	3019	23.11
8	E'	3107	3019	23.09
9	E'	1424	1384	0.59
9	E'	1424	1384	0.60
10	E'	1012	984	5.70
10	E'	1012	984	5.70
11	E'	877	852	21.04
11	E'	877	852	21.05
12	E"	3197	3107	0.00
12	E"	3197	3107	0.00
13	E"	1181	1148	0.00
13	E"	1181	1148	0.00
14	E"	715	694	0.00
14	E"	715	694	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.872	0.000
C2	0.755	-0.436	0.000
C3	-0.755	-0.436	0.000
H4	0.000	1.462	0.919
H5	1.266	-0.731	0.919
H6	-1.266	-0.731	0.919
H7	0.000	1.462	-0.919
H8	1.266	-0.731	-0.919
H9	-1.266	-0.731	-0.919

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5100	1.5100	1.0917	2.2392	2.2392	1.0917	2.2392	2.2392
C2	1.5100		1.5100	2.2392	1.0917	2.2392	2.2392	1.0917	2.2392
C3	1.5100	1.5100		2.2392	2.2392	1.0917	2.2392	2.2392	1.0917
H4	1.0917	2.2392	2.2392		2.5314	2.5314	1.8373	3.1279	3.1279
H5	2.2392	1.0917	2.2392	2.5314		2.5314	3.1279	1.8373	3.1279
H6	2.2392	2.2392	1.0917	2.5314	2.5314		3.1279	3.1279	1.8373
H7	1.0917	2.2392	2.2392	1.8373	3.1279	3.1279		2.5314	2.5314
H8	2.2392	1.0917	2.2392	3.1279	1.8373	3.1279	2.5314		2.5314
H9	2.2392	2.2392	1.0917	3.1279	3.1279	1.8373	2.5314	2.5314

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	H5	117.893
C1	C2	H8	117.893	C1	C3	C2	60.000
C1	C3	H6	117.893	C1	C3	H9	117.893
C2	C1	C3	60.000	C2	C1	H4	117.893
C2	C1	H7	117.893	C2	C3	H6	117.893
C2	C3	H9	117.893	C3	C1	H4	117.893
C3	C1	H7	117.893	C3	C2	H5	117.893
C3	C2	H8	117.893	H4	C1	H7	114.606
H5	C2	H8	114.606	H6	C3	H9	114.606

All results from a given calculation for C₃H₆ (Cyclopropane)

using model chemistry: B3LYP/Sadlej_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	1.815
2	C	1.815
3	C	1.815
4	H	-0.907
5	H	-0.907
6	H	-0.907
7	H	-0.907
8	H	-0.907
9	H	-0.907

<r²>	44.271
(<r²>)^1/2	6.654

All results from a given calculation for C3H6 (Cyclopropane)

using model chemistry: B3LYP/Sadlej_pVTZ

States and conformations

All results from a given calculation for C₃H₆ (Cyclopropane)