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	hartrees
Energy at 0K	-118.348135
Energy at 298.15K
HF Energy	-118.348135
Nuclear repulsion energy	75.991877

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3260	3127	15.06
2	A	3154	3026	16.51
3	A	3128	3001	29.17
4	A	3121	2995	36.80
5	A	3048	2924	28.56
6	A	3041	2917	19.73
7	A	2959	2839	33.18
8	A	1501	1440	4.47
9	A	1493	1432	8.08
10	A	1462	1403	2.27
11	A	1459	1400	3.47
12	A	1406	1348	4.19
13	A	1358	1303	1.16
14	A	1268	1216	0.18
15	A	1173	1126	0.31
16	A	1107	1062	0.20
17	A	1049	1007	1.16
18	A	926	889	2.07
19	A	894	857	0.31
20	A	754	723	1.31
21	A	477	457	49.01
22	A	369	354	2.62
23	A	250	239	0.02
24	A	112	108	0.43

Atom	x (Å)	y (Å)	z (Å)
C1	1.297	-0.294	-0.030
C2	0.079	0.552	0.048
C3	-1.220	-0.242	-0.035
H4	-2.093	0.414	0.026
H5	-1.279	-0.796	-0.976
H6	-1.288	-0.967	0.782
H7	0.085	1.130	0.989
H8	0.105	1.311	-0.745
H9	2.261	0.137	-0.274
H10	1.273	-1.328	0.299

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4843	2.5174	3.4634	2.7901	2.7919	2.1289	2.1227	1.0841	1.0851
C2	1.4843		1.5249	2.1770	2.1706	2.1716	1.1042	1.0980	2.2442	2.2405
C3	2.5174	1.5249		1.0934	1.0938	1.0945	2.1524	2.1614	3.5101	2.7396
H4	3.4634	2.1770	1.0934		1.7688	1.7680	2.4871	2.4965	4.3736	3.7996
H5	2.7901	2.1706	1.0938	1.7688		1.7665	3.0710	2.5317	3.7285	2.9023
H6	2.7919	2.1716	1.0945	1.7680	1.7665		2.5149	3.0761	3.8642	2.6312
H7	2.1289	1.1042	2.1524	2.4871	3.0710	2.5149		1.7433	2.7046	2.8152
H8	2.1227	1.0980	2.1614	2.4965	2.5317	3.0761	1.7433		2.4998	3.0683
H9	1.0841	2.2442	3.5101	4.3736	3.7285	3.8642	2.7046	2.4998		1.8573
H10	1.0851	2.2405	2.7396	3.7996	2.9023	2.6312	2.8152	3.0683	1.8573

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.554	C1	C2	H7	109.789
C1	C2	H8	109.666	C2	C1	H9	121.011
C2	C1	H10	120.585	C2	C3	H4	111.437
C2	C3	H5	110.895	C2	C3	H6	110.932
C3	C2	H7	108.856	C3	C2	H8	109.922
H4	C3	H5	107.940	H4	C3	H6	107.820
H5	C3	H6	107.658	H7	C2	H8	104.675
H9	C1	H10	117.786

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

using model chemistry: PBE1PBE/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	-0.263
2	C	-0.281
3	C	-0.351
4	H	0.123
5	H	0.127
6	H	0.124
7	H	0.137
8	H	0.134
9	H	0.125
10	H	0.125

	x	y	z	Total
	-0.151	0.210	0.120	0.286
CHELPG
AIM
ESP

	x	y	z
x	5.834	-0.131	-0.109
y	-0.131	5.186	-0.082
z	-0.109	-0.082	4.425

<r²>	59.134
(<r²>)^1/2	7.690

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

using model chemistry: PBE1PBE/6-311G**

States and conformations

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