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	hartrees
Energy at 0K	-117.838259
Energy at 298.15K
HF Energy	-117.838259
Nuclear repulsion energy	75.216132

Atom	x (Å)	y (Å)	z (Å)
C1	1.314	-0.301	-0.037
C2	0.089	0.555	0.056
C3	-1.250	-0.237	-0.039
H4	-2.118	0.431	0.033
H5	-1.311	-0.771	-0.995
H6	-1.320	-0.972	0.772
H7	0.120	1.098	1.019
H8	0.148	1.307	-0.744
H9	2.277	0.128	-0.308
H10	1.285	-1.319	0.341

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4969	2.5645	3.5095	2.8332	2.8357	2.1214	2.1085	1.0890	1.0857
C2	1.4969		1.5588	2.2109	2.1963	2.1979	1.1063	1.0995	2.2585	2.2411
C3	2.5645	1.5588		1.0973	1.0962	1.0972	2.1864	2.1982	3.5560	2.7827
H4	3.5095	2.2109	1.0973		1.7754	1.7747	2.5348	2.5503	4.4186	3.8390
H5	2.8332	2.1963	1.0962	1.7754		1.7781	3.0982	2.5510	3.7622	2.9706
H6	2.8357	2.1979	1.0972	1.7747	1.7781		2.5341	3.1056	3.9136	2.6637
H7	2.1214	1.1063	2.1864	2.5348	3.0982	2.5341		1.7758	2.7125	2.7682
H8	2.1085	1.0995	2.1982	2.5503	2.5510	3.1056	1.7758		2.4727	3.0602
H9	1.0890	2.2585	3.5560	4.4186	3.7622	3.9136	2.7125	2.4727		1.8702
H10	1.0857	2.2411	2.7827	3.8390	2.9706	2.6637	2.7682	3.0602	1.8702

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.104	C1	C2	H7	108.219
C1	C2	H8	107.614	C2	C1	H9	120.899
C2	C1	H10	119.554	C2	C3	H4	111.501
C2	C3	H5	110.418	C2	C3	H6	110.480
C3	C2	H7	109.065	C3	C2	H8	110.370
H4	C3	H5	108.077	H4	C3	H6	107.934
H5	C3	H6	108.321	H7	C2	H8	107.228
H9	C1	H10	118.626

Number	Element	Mulliken
1	C	-0.361
2	C	-0.478
3	C	-0.584
4	H	0.200
5	H	0.206
6	H	0.200
7	H	0.218
8	H	0.215
9	H	0.192
10	H	0.191

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

using model chemistry: TPSSh/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
You are here: Calculated > Energy > Optimized > Energy

	x	y	z	Total
	-0.125	0.161	0.141	0.248
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>	60.140
(<r²>)^1/2	7.755

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

using model chemistry: TPSSh/3-21G*

States and conformations

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