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	hartrees
Energy at 0K	-118.302437
Energy at 298.15K
HF Energy	-118.302437
Nuclear repulsion energy	75.403353

Atom	x (Å)	y (Å)	z (Å)
C1	1.307	-0.297	-0.007
C2	0.082	0.553	0.012
C3	-1.230	-0.240	-0.009
H4	-2.107	0.432	0.006
H5	-1.297	-0.867	-0.918
H6	-1.300	-0.910	0.868
H7	0.098	1.217	0.909
H8	0.105	1.264	-0.845
H9	2.304	0.156	-0.067
H10	1.243	-1.389	0.073

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4903	2.5373	3.4907	2.8170	2.8173	2.1427	2.1399	1.0968	1.0972
C2	1.4903		1.5334	2.1927	2.1871	2.1872	1.1160	1.1139	2.2586	2.2634
C3	2.5373	1.5334		1.1052	1.1060	1.1062	2.1745	2.1780	3.5567	2.7285
H4	3.4907	2.1927	1.1052		1.7880	1.7878	2.5084	2.5124	4.4206	3.8141
H5	2.8170	2.1871	1.1060	1.7880		1.7870	3.1024	2.5517	3.8395	2.7770
H6	2.8173	2.1872	1.1062	1.7878	1.7870		2.5454	3.1043	3.8728	2.7074
H7	2.1427	1.1160	2.1745	2.5084	3.1024	2.5454		1.7548	2.6355	2.9667
H8	2.1399	1.1139	2.1780	2.5124	2.5517	3.1043	1.7548		2.5824	3.0290
H9	1.0968	2.2586	3.5567	4.4206	3.8395	3.8728	2.6355	2.5824		1.8789
H10	1.0972	2.2634	2.7285	3.8141	2.7770	2.7074	2.9667	3.0290	1.8789

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.090	C1	C2	H7	109.763
C1	C2	H8	109.664	C2	C1	H9	120.865
C2	C1	H10	121.278	C2	C3	H4	111.376
C2	C3	H5	110.882	C2	C3	H6	110.874
C3	C2	H7	109.312	C3	C2	H8	109.705
H4	C3	H5	107.918	H4	C3	H6	107.888
H5	C3	H6	107.754	H7	C2	H8	103.806
H9	C1	H10	117.821

Number	Element	Mulliken
1	C	1.614
2	C	0.847
3	C	0.675
4	H	-0.468
5	H	-0.249
6	H	-0.256
7	H	-0.467
8	H	-0.491
9	H	-0.658
10	H	-0.545

All results from a given calculation for C₃H₇ (n-Propyl radical)

using model chemistry: PBEPBE/daug-cc-pVDZ

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
You are here: Calculated > Energy > Optimized > Energy

	x	y	z	Total
	-0.257	0.278	0.035	0.380
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	60.213
(<r²>)^1/2	7.760

All results from a given calculation for C3H7 (n-Propyl radical)

using model chemistry: PBEPBE/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₃H₇ (n-Propyl radical)