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	hartrees
Energy at 0K	-117.670977
Energy at 298.15K
HF Energy	-117.670977
Nuclear repulsion energy	76.064054

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3262	2939	19.75
2	A'	3210	2892	61.02
3	A'	3154	2842	18.05
4	A'	3149	2837	54.15
5	A'	1624	1463	3.07
6	A'	1605	1447	0.52
7	A'	1586	1429	1.04
8	A'	1528	1377	0.73
9	A'	1458	1314	2.79
10	A'	1166	1051	1.79
11	A'	1109	999	1.17
12	A'	950	856	0.20
13	A'	595	536	38.50
14	A'	361	326	6.20
15	A"	3358	3025	27.11
16	A"	3214	2896	74.06
17	A"	3176	2862	9.75
18	A"	1612	1452	5.17
19	A"	1417	1277	0.24
20	A"	1304	1174	0.48
21	A"	956	862	0.50
22	A"	795	716	1.29
23	A"	269	242	0.01
24	A"	156	140	1.57

Atom	x (Å)	y (Å)	z (Å)
C1	-1.344	-0.080	0.000
C2	0.000	0.581	0.000
C3	1.165	-0.415	0.000
H4	2.117	0.105	0.000
H5	1.132	-1.053	0.876
H6	1.132	-1.053	-0.876
H7	0.086	1.224	-0.870
H8	0.086	1.224	0.870
H9	-1.742	-0.480	0.914
H10	-1.742	-0.480	-0.914

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4975	2.5312	3.4655	2.8008	2.8008	2.1218	2.1218	1.0740	1.0740
C2	1.4975		1.5330	2.1697	2.1726	2.1726	1.0853	1.0853	2.2349	2.2349
C3	2.5312	1.5330		1.0844	1.0843	1.0843	2.1469	2.1469	3.0482	3.0482
H4	3.4655	2.1697	1.0844		1.7544	1.7544	2.4768	2.4768	4.0084	4.0084
H5	2.8008	2.1726	1.0843	1.7544		1.7520	3.0545	2.5063	2.9311	3.4342
H6	2.8008	2.1726	1.0843	1.7544	1.7520		2.5063	3.0545	3.4342	2.9311
H7	2.1218	1.0853	2.1469	2.4768	3.0545	2.5063		1.7399	3.0703	2.4993
H8	2.1218	1.0853	2.1469	2.4768	2.5063	3.0545	1.7399		2.4993	3.0703
H9	1.0740	2.2349	3.0482	4.0084	2.9311	3.4342	3.0703	2.4993		1.8277
H10	1.0740	2.2349	3.0482	4.0084	3.4342	2.9311	2.4993	3.0703	1.8277

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.277	C1	C2	H7	109.430
C1	C2	H8	109.430	C2	C1	H9	119.803
C2	C1	H10	119.803	C2	C3	H4	110.825
C2	C3	H5	111.056	C2	C3	H6	111.056
C3	C2	H7	108.960	C3	C2	H8	108.960
H4	C3	H5	107.992	H4	C3	H6	107.992
H5	C3	H6	107.783	H7	C2	H8	106.561
H9	C1	H10	116.619

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

using model chemistry: ROHF/cc-pVTZ

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	-0.312
2	C	-0.131
3	C	-0.278
4	H	0.097
5	H	0.089
6	H	0.089
7	H	0.094
8	H	0.094
9	H	0.129
10	H	0.129

	x	y	z	Total
	0.301	-0.111	0.000	0.321
CHELPG
AIM
ESP

<r²>	58.967
(<r²>)^1/2	7.679

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

using model chemistry: ROHF/cc-pVTZ

States and conformations

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