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	hartrees
Energy at 0K	-117.833741
Energy at 298.15K
HF Energy	-117.648339
Nuclear repulsion energy	75.978118

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁'	3162	3162	0.00	292.15	0.02	0.05
2	A₁'	1533	1533	0.00	2.18	0.10	0.19
3	A₁'	1223	1223	0.00	44.25	0.06	0.12
4	A₁"	1166	1166	0.00	0.00	0.75	0.86
5	A₂'	1102	1102	0.00	0.00	0.75	0.86
6	A₂"	3254	3254	25.94	0.00	0.75	0.86
7	A₂"	866	866	0.44	0.00	0.75	0.86
8	E'	3153	3153	20.97	23.69	0.75	0.86
8	E'	3153	3153	20.97	23.69	0.75	0.86
9	E'	1488	1488	0.88	4.59	0.75	0.86
9	E'	1488	1488	0.88	4.59	0.75	0.86
10	E'	1061	1061	9.59	1.20	0.75	0.86
10	E'	1061	1061	9.59	1.20	0.75	0.86
11	E'	891	891	19.27	8.32	0.75	0.86
11	E'	891	891	19.27	8.32	0.75	0.86
12	E"	3233	3233	0.00	90.71	0.75	0.86
12	E"	3233	3233	0.00	90.71	0.75	0.86
13	E"	1222	1222	0.00	1.42	0.75	0.86
13	E"	1222	1222	0.00	1.42	0.75	0.86
14	E"	748	748	0.00	0.40	0.75	0.86
14	E"	748	748	0.00	0.40	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.868	0.000
C2	0.751	-0.434	0.000
C3	-0.751	-0.434	0.000
H4	0.000	1.452	0.907
H5	1.258	-0.726	0.907
H6	-1.258	-0.726	0.907
H7	0.000	1.452	-0.907
H8	1.258	-0.726	-0.907
H9	-1.258	-0.726	-0.907

	C1	C2	C3	H4	H5	H6	H7	H8	H9
C1		1.5029	1.5029	1.0790	2.2236	2.2236	1.0790	2.2236	2.2236
C2	1.5029		1.5029	2.2236	1.0790	2.2236	2.2236	1.0790	2.2236
C3	1.5029	1.5029		2.2236	2.2236	1.0790	2.2236	2.2236	1.0790
H4	1.0790	2.2236	2.2236		2.5152	2.5152	1.8141	3.1012	3.1012
H5	2.2236	1.0790	2.2236	2.5152		2.5152	3.1012	1.8141	3.1012
H6	2.2236	2.2236	1.0790	2.5152	2.5152		3.1012	3.1012	1.8141
H7	1.0790	2.2236	2.2236	1.8141	3.1012	3.1012		2.5152	2.5152
H8	2.2236	1.0790	2.2236	3.1012	1.8141	3.1012	2.5152		2.5152
H9	2.2236	2.2236	1.0790	3.1012	3.1012	1.8141	2.5152	2.5152

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	60.000	C1	C2	H5	117.973
C1	C2	H8	117.973	C1	C3	C2	60.000
C1	C3	H6	117.973	C1	C3	H9	117.973
C2	C1	C3	60.000	C2	C1	H4	117.973
C2	C1	H7	117.973	C2	C3	H6	117.973
C2	C3	H9	117.973	C3	C1	H4	117.973
C3	C1	H7	117.973	C3	C2	H5	117.973
C3	C2	H8	117.973	H4	C1	H7	114.412
H5	C2	H8	114.412	H6	C3	H9	114.412

All results from a given calculation for C₃H₆ (Cyclopropane)

using model chemistry: B2PLYP=FULL/6-311+G(3df,2p)

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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All results from a given calculation for C3H6 (Cyclopropane)

using model chemistry: B2PLYP=FULL/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₃H₆ (Cyclopropane)