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	hartrees
Energy at 0K	-118.484870
Energy at 298.15K
HF Energy	-118.484870
Nuclear repulsion energy	75.617778

Atom	x (Å)	y (Å)	z (Å)
C1	1.306	-0.296	-0.001
C2	0.081	0.554	0.000
C3	-1.229	-0.241	-0.000
H4	-2.100	0.428	0.000
H5	-1.296	-0.884	-0.889
H6	-1.296	-0.885	0.887
H7	0.100	1.233	0.874
H8	0.100	1.234	-0.872
H9	2.298	0.155	-0.001
H10	1.242	-1.384	0.003

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4914	2.5354	3.4820	2.8121	2.8121	2.1351	2.1350	1.0891	1.0894
C2	1.4914		1.5323	2.1844	2.1810	2.1810	1.1066	1.1066	2.2522	2.2593
C3	2.5354	1.5323		1.0981	1.0990	1.0990	2.1682	2.1684	3.5483	2.7223
H4	3.4820	2.1844	1.0981		1.7767	1.7767	2.4998	2.5000	4.4057	3.8013
H5	2.8121	2.1810	1.0990	1.7767		1.7763	3.0885	2.5370	3.8450	2.7366
H6	2.8121	2.1810	1.0990	1.7767	1.7763		2.5367	3.0885	3.8452	2.7340
H7	2.1351	1.1066	2.1682	2.4998	3.0885	2.5367		1.7470	2.5997	2.9852
H8	2.1350	1.1066	2.1684	2.5000	2.5370	3.0885	1.7470		2.5992	2.9875
H9	1.0891	2.2522	3.5483	4.4057	3.8450	3.8452	2.5997	2.5992		1.8657
H10	1.0894	2.2593	2.7223	3.8013	2.7366	2.7340	2.9852	2.9875	1.8657

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.960	C1	C2	H7	109.648
C1	C2	H8	109.644	C2	C1	H9	120.765
C2	C1	H10	121.406	C2	C3	H4	111.217
C2	C3	H5	110.895	C2	C3	H6	110.890
C3	C2	H7	109.438	C3	C2	H8	109.453
H4	C3	H5	107.930	H4	C3	H6	107.928
H5	C3	H6	107.839	H7	C2	H8	104.249
H9	C1	H10	117.829

Number	Element	Mulliken
1	C	1.846
2	C	1.154
3	C	1.013
4	H	-0.596
5	H	-0.385
6	H	-0.385
7	H	-0.625
8	H	-0.625
9	H	-0.744
10	H	-0.654

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

using model chemistry: B3LYP/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
	-0.230	0.248	0.003	0.338
CHELPG
AIM
ESP

<r²>	59.984
(<r²>)^1/2	7.745

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

using model chemistry: B3LYP/daug-cc-pVDZ

States and conformations

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