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	hartrees
Energy at 0K	-118.119608
Energy at 298.15K
HF Energy	-117.645098
Nuclear repulsion energy	75.272306

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3274	3158	13.94
2	A	3165	3052	14.97
3	A	3126	3015	32.30
4	A	3120	3009	37.74
5	A	3056	2948	19.16
6	A	3043	2935	25.33
7	A	2990	2884	31.92
8	A	1500	1447	2.47
9	A	1492	1439	5.28
10	A	1478	1426	0.66
11	A	1471	1418	1.61
12	A	1411	1361	1.69
13	A	1363	1315	3.09
14	A	1273	1228	0.16
15	A	1177	1135	0.28
16	A	1102	1063	0.10
17	A	1055	1018	1.01
18	A	923	890	0.69
19	A	891	860	0.08
20	A	758	731	0.47
21	A	463	447	45.88
22	A	369	356	2.82
23	A	253	244	0.03
24	A	108	104	0.60

Atom	x (Å)	y (Å)	z (Å)
C1	1.309	-0.298	-0.031
C2	0.076	0.564	0.047
C3	-1.229	-0.248	-0.033
H4	-2.112	0.411	0.026
H5	-1.283	-0.809	-0.982
H6	-1.289	-0.974	0.796
H7	0.083	1.146	0.993
H8	0.101	1.317	-0.763
H9	2.286	0.138	-0.255
H10	1.277	-1.343	0.290

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.5058	2.5376	3.4933	2.8075	2.8083	2.1526	2.1457	1.0934	1.0943
C2	1.5058		1.5389	2.1935	2.1891	2.1889	1.1108	1.1061	2.2706	2.2673
C3	2.5376	1.5389		1.1031	1.1036	1.1041	2.1712	2.1790	3.5425	2.7538
H4	3.4933	2.1935	1.1031		1.7862	1.7855	2.5083	2.5177	4.4151	3.8250
H5	2.8075	2.1891	1.1036	1.7862		1.7851	3.0963	2.5465	3.7631	2.9079
H6	2.8083	2.1889	1.1041	1.7855	1.7851		2.5325	3.1003	3.8884	2.6411
H7	2.1526	1.1108	2.1712	2.5083	3.0963	2.5325		1.7649	2.7257	2.8490
H8	2.1457	1.1061	2.1790	2.5177	2.5465	3.1003	1.7649		2.5347	3.0940
H9	1.0934	2.2706	3.5425	4.4151	3.7631	3.8884	2.7257	2.5347		1.8733
H10	1.0943	2.2673	2.7538	3.8250	2.9079	2.6411	2.8490	3.0940	1.8733

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.906	C1	C2	H7	109.791
C1	C2	H8	109.524	C2	C1	H9	120.938
C2	C1	H10	120.566	C2	C3	H4	111.178
C2	C3	H5	110.798	C2	C3	H6	110.753
C3	C2	H7	108.984	C3	C2	H8	109.856
H4	C3	H5	108.084	H4	C3	H6	107.987
H5	C3	H6	107.915	H7	C2	H8	105.513
H9	C1	H10	117.811

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

using model chemistry: CCD/aug-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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All results from a given calculation for C3H7 (n-Propyl radical)

using model chemistry: CCD/aug-cc-pVDZ

States and conformations

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