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	hartrees
Energy at 0K	-21.123681
Energy at 298.15K
HF Energy	-21.123681
Nuclear repulsion energy	44.509671

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3237	3237	31.65
2	A	3133	3133	27.17
3	A	3119	3119	46.40
4	A	3115	3115	60.95
5	A	3052	3052	26.80
6	A	3042	3042	38.74
7	A	2968	2968	46.80
8	A	1524	1524	4.90
9	A	1515	1515	7.88
10	A	1498	1498	1.69
11	A	1472	1472	1.59
12	A	1425	1425	3.12
13	A	1367	1367	1.89
14	A	1276	1276	0.18
15	A	1175	1175	0.43
16	A	1090	1090	0.10
17	A	1058	1058	1.14
18	A	920	920	1.65
19	A	889	889	0.13
20	A	762	762	1.11
21	A	446	446	55.12
22	A	361	361	8.67
23	A	258	258	0.32
24	A	80	80	0.38

Atom	x (Å)	y (Å)	z (Å)
C1	1.308	-0.297	-0.037
C2	0.078	0.560	0.057
C3	-1.231	-0.247	-0.041
H4	-2.106	0.410	0.032
H5	-1.288	-0.783	-0.995
H6	-1.295	-0.988	0.766
H7	0.083	1.116	1.013
H8	0.103	1.329	-0.727
H9	2.266	0.130	-0.326
H10	1.303	-1.310	0.363

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.5013	2.5389	3.4867	2.8090	2.8100	2.1445	2.1383	1.0878	1.0891
C2	1.5013		1.5409	2.1898	2.1858	2.1875	1.1058	1.0991	2.2620	2.2560
C3	2.5389	1.5409		1.0965	1.0964	1.0973	2.1664	2.1761	3.5284	2.7771
H4	3.4867	2.1898	1.0965		1.7741	1.7751	2.5007	2.5105	4.3954	3.8325
H5	2.8090	2.1858	1.0964	1.7741		1.7727	3.0852	2.5436	3.7296	2.9719
H6	2.8100	2.1875	1.0973	1.7751	1.7727		2.5276	3.0912	3.8885	2.6485
H7	2.1445	1.1058	2.1664	2.5007	3.0852	2.5276		1.7533	2.7440	2.7923
H8	2.1383	1.0991	2.1761	2.5105	2.5436	3.0912	1.7533		2.5057	3.0974
H9	1.0878	2.2620	3.5284	4.3954	3.7296	3.8885	2.7440	2.5057		1.8638
H10	1.0891	2.2560	2.7771	3.8325	2.9719	2.6485	2.7923	3.0974	1.8638

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.132	C1	C2	H7	109.749
C1	C2	H8	109.658	C2	C1	H9	120.934
C2	C1	H10	120.283	C2	C3	H4	111.133
C2	C3	H5	110.828	C2	C3	H6	110.911
C3	C2	H7	108.762	C3	C2	H8	109.899
H4	C3	H5	107.998	H4	C3	H6	108.022
H5	C3	H6	107.813	H7	C2	H8	105.344
H9	C1	H10	117.770

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

using model chemistry: wB97X-D/CEP-121G*

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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Number	Element	Mulliken
1	C	-0.434
2	C	-0.215
3	C	-0.565
4	H	0.179
5	H	0.175
6	H	0.168
7	H	0.169
8	H	0.169
9	H	0.182
10	H	0.173

	x	y	z	Total
	-0.156	0.242	0.161	0.329
CHELPG
AIM
ESP

	x	y	z
x	5.879	-0.162	-0.137
y	-0.162	5.272	-0.108
z	-0.137	-0.108	4.617

<r²>	52.395
(<r²>)^1/2	7.238

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

using model chemistry: wB97X-D/CEP-121G*

States and conformations

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