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	hartrees
Energy at 0K	-118.497850
Energy at 298.15K
HF Energy	-118.497850
Nuclear repulsion energy	75.753223

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3230	3121	23.83
2	A	3131	3025	20.72
3	A	3094	2990	40.39
4	A	3089	2985	50.51
5	A	3029	2926	33.59
6	A	3012	2910	26.81
7	A	2923	2824	41.85
8	A	1523	1472	4.98
9	A	1517	1466	7.91
10	A	1486	1436	2.70
11	A	1474	1425	1.57
12	A	1423	1375	3.24
13	A	1371	1325	1.97
14	A	1281	1238	0.24
15	A	1179	1140	0.42
16	A	1086	1049	0.14
17	A	1060	1024	0.96
18	A	929	897	1.68
19	A	884	854	0.15
20	A	760	734	1.15
21	A	470	454	51.48
22	A	372	359	3.97
23	A	250	241	0.05
24	A	107	104	0.34

Atom	x (Å)	y (Å)	z (Å)
C1	1.304	-0.294	-0.031
C2	0.081	0.552	0.051
C3	-1.227	-0.243	-0.037
H4	-2.099	0.415	0.027
H5	-1.291	-0.792	-0.981
H6	-1.301	-0.972	0.775
H7	0.082	1.126	0.995
H8	0.106	1.317	-0.736
H9	2.263	0.134	-0.299
H10	1.294	-1.320	0.320

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4896	2.5318	3.4760	2.8077	2.8101	2.1359	2.1280	1.0839	1.0848
C2	1.4896		1.5335	2.1839	2.1801	2.1814	1.1047	1.0978	2.2497	2.2474
C3	2.5318	1.5335		1.0934	1.0934	1.0943	2.1575	2.1676	3.5207	2.7652
H4	3.4760	2.1839	1.0934		1.7673	1.7661	2.4898	2.5010	4.3831	3.8218
H5	2.8077	2.1801	1.0934	1.7673		1.7653	3.0770	2.5410	3.7355	2.9417
H6	2.8101	2.1814	1.0943	1.7661	1.7653		2.5229	3.0828	3.8836	2.6578
H7	2.1359	1.1047	2.1575	2.4898	3.0770	2.5229		1.7419	2.7233	2.8123
H8	2.1280	1.0978	2.1676	2.5010	2.5410	3.0828	1.7419		2.4996	3.0795
H9	1.0839	2.2497	3.5207	4.3831	3.7355	3.8836	2.7233	2.4996		1.8536
H10	1.0848	2.2474	2.7652	3.8218	2.9417	2.6578	2.8123	3.0795	1.8536

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.749	C1	C2	H7	109.946
C1	C2	H8	109.733	C2	C1	H9	121.092
C2	C1	H10	120.812	C2	C3	H4	111.376
C2	C3	H5	111.072	C2	C3	H6	111.127
C3	C2	H7	108.641	C3	C2	H8	109.825
H4	C3	H5	107.833	H4	C3	H6	107.669
H5	C3	H6	107.589	H7	C2	H8	104.538
H9	C1	H10	117.454

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

using model chemistry: B3LYPultrafine/6-311G*

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	-0.419
2	C	-0.406
3	C	-0.617
4	H	0.206
5	H	0.209
6	H	0.204
7	H	0.208
8	H	0.207
9	H	0.205
10	H	0.203

	x	y	z	Total
	-0.134	0.215	0.123	0.281
CHELPG
AIM
ESP

	x	y	z
x	5.788	-0.146	-0.125
y	-0.146	5.141	-0.094
z	-0.125	-0.094	4.373

<r²>	59.707
(<r²>)^1/2	7.727

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

using model chemistry: B3LYPultrafine/6-311G*

States and conformations

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