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	hartrees
Energy at 0K	-118.286441
Energy at 298.15K
HF Energy	-118.286441
Nuclear repulsion energy	75.271699

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3098	3054	16.81
2	A'	3056	3012	34.08
3	A'	2980	2937	33.32
4	A'	2959	2916	30.49
5	A'	1488	1467	3.43
6	A'	1464	1443	0.58
7	A'	1444	1424	0.88
8	A'	1375	1355	0.39
9	A'	1293	1275	1.42
10	A'	1087	1071	0.36
11	A'	1013	998	2.64
12	A'	889	876	1.37
13	A'	519	511	46.87
14	A'	326	321	7.57
15	A"	3195	3149	18.67
16	A"	3067	3023	35.74
17	A"	3000	2957	16.30
18	A"	1477	1456	5.73
19	A"	1282	1264	0.53
20	A"	1168	1152	0.13
21	A"	874	862	0.58
22	A"	732	722	3.81
23	A"	254	250	0.00
24	A"	62	62	0.52

Atom	x (Å)	y (Å)	z (Å)
C1	-1.342	-0.074	0.000
C2	0.000	0.579	0.000
C3	1.173	-0.434	0.000
H4	2.146	0.090	0.000
H5	1.134	-1.084	0.891
H6	1.134	-1.084	-0.891
H7	0.104	1.233	-0.887
H8	0.104	1.233	0.887
H9	-1.804	-0.408	0.934
H10	-1.804	-0.408	-0.934

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4926	2.5414	3.4924	2.8187	2.8187	2.1415	2.1415	1.0941	1.0941
C2	1.4926		1.5500	2.2012	2.2007	2.2007	1.1070	1.1070	2.2583	2.2583
C3	2.5414	1.5500		1.1047	1.1034	1.1034	2.1702	2.1702	3.1202	3.1202
H4	3.4924	2.2012	1.1047		1.7877	1.7877	2.5030	2.5030	4.0891	4.0891
H5	2.8187	2.2007	1.1034	1.7877		1.7817	3.0967	2.5355	3.0142	3.5233
H6	2.8187	2.2007	1.1034	1.7877	1.7817		2.5355	3.0967	3.5233	3.0142
H7	2.1415	1.1070	2.1702	2.5030	3.0967	2.5355		1.7739	3.1062	2.5170
H8	2.1415	1.1070	2.1702	2.5030	2.5355	3.0967	1.7739		2.5170	3.1062
H9	1.0941	2.2583	3.1202	4.0891	3.0142	3.5233	3.1062	2.5170		1.8680
H10	1.0941	2.2583	3.1202	4.0891	3.5233	3.0142	2.5170	3.1062	1.8680

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.279	C1	C2	H7	110.040
C1	C2	H8	110.040	C2	C1	H9	120.855
C2	C1	H10	120.855	C2	C3	H4	110.910
C2	C3	H5	110.954	C2	C3	H6	110.954
C3	C2	H7	108.373	C3	C2	H8	108.373
H4	C3	H5	108.110	H4	C3	H6	108.110
H5	C3	H6	107.673	H7	C2	H8	106.489
H9	C1	H10	117.219

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

using model chemistry: PBEPBE/6-31G*

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	-0.313
2	C	-0.302
3	C	-0.473
4	H	0.155
5	H	0.160
6	H	0.160
7	H	0.157
8	H	0.157
9	H	0.150
10	H	0.150

	x	y	z	Total
	0.258	-0.040	0.000	0.261
CHELPG
AIM
ESP

	x	y	z
x	5.592	0.313	0.000
y	0.313	4.245	0.000
z	0.000	0.000	4.697

<r²>	59.581
(<r²>)^1/2	7.719

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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