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	hartrees
Energy at 0K	-117.765331
Energy at 298.15K	-117.771604
HF Energy	-117.765331
Nuclear repulsion energy	75.544395

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3072	3041	0.00
2	A₁'	1465	1450	0.00
3	A₁'	1195	1183	0.00
4	A₁"	1115	1104	0.00
5	A₂'	1043	1032	0.00
6	A₂"	3162	3130	26.47
7	A₂"	834	825	0.81
8	E'	3065	3035	22.56
8	E'	3065	3035	22.56
9	E'	1422	1408	1.21
9	E'	1422	1408	1.21
10	E'	1008	998	10.49
10	E'	1008	998	10.49
11	E'	876	867	17.83
11	E'	876	867	17.83
12	E"	3141	3109	0.00
12	E"	3141	3109	0.00
13	E"	1170	1159	0.00
13	E"	1170	1159	0.00
14	E"	716	709	0.00
14	E"	716	709	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.871	0.000
C2	0.754	-0.435	0.000
C3	-0.754	-0.435	0.000
H4	0.000	1.462	0.915
H5	1.266	-0.731	0.915
H6	-1.266	-0.731	0.915
H7	0.000	1.462	-0.915
H8	1.266	-0.731	-0.915
H9	-1.266	-0.731	-0.915

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5084	1.5084	1.0892	2.2375	2.2375	1.0892	2.2375	2.2375
C2	1.5084		1.5084	2.2376	1.0892	2.2376	2.2376	1.0892	2.2376
C3	1.5084	1.5084		2.2376	2.2376	1.0892	2.2376	2.2376	1.0892
H4	1.0892	2.2376	2.2376		2.5327	2.5327	1.8293	3.1242	3.1242
H5	2.2375	1.0892	2.2376	2.5327		2.5327	3.1242	1.8293	3.1242
H6	2.2375	2.2376	1.0892	2.5327	2.5327		3.1242	3.1242	1.8293
H7	1.0892	2.2376	2.2376	1.8293	3.1242	3.1242		2.5327	2.5327
H8	2.2375	1.0892	2.2376	3.1242	1.8293	3.1242	2.5327		2.5327
H9	2.2375	2.2376	1.0892	3.1242	3.1242	1.8293	2.5327	2.5327

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	H5	118.047
C1	C2	H8	118.047	C1	C3	C2	60.000
C1	C3	H6	118.047	C1	C3	H9	118.047
C2	C1	C3	60.000	C2	C1	H4	118.047
C2	C1	H7	118.047	C2	C3	H6	118.047
C2	C3	H9	118.047	C3	C1	H4	118.047
C3	C1	H7	118.047	C3	C2	H5	118.047
C3	C2	H8	118.047	H4	C1	H7	114.232
H5	C2	H8	114.232	H6	C3	H9	114.232

All results from a given calculation for C₃H₆ (Cyclopropane)

using model chemistry: PBEPBEultrafine/6-311+G(3df,2pd)

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	-0.085
2	C	-0.085
3	C	-0.085
4	H	0.042
5	H	0.042
6	H	0.042
7	H	0.042
8	H	0.042
9	H	0.042

<r²>	44.100
(<r²>)^1/2	6.641

All results from a given calculation for C3H6 (Cyclopropane)

using model chemistry: PBEPBEultrafine/6-311+G(3df,2pd)

States and conformations

All results from a given calculation for C₃H₆ (Cyclopropane)