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	hartrees
Energy at 0K	-118.286443
Energy at 298.15K
HF Energy	-118.286443
Nuclear repulsion energy	75.270948

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3097	3046	16.81
2	A'	3055	3005	34.22
3	A'	2979	2930	33.34
4	A'	2959	2910	30.32
5	A'	1489	1464	3.46
6	A'	1465	1441	0.60
7	A'	1444	1420	0.85
8	A'	1374	1351	0.39
9	A'	1294	1273	1.40
10	A'	1087	1069	0.36
11	A'	1013	996	2.64
12	A'	888	874	1.38
13	A'	519	510	46.87
14	A'	326	320	7.55
15	A"	3194	3142	18.66
16	A"	3066	3015	35.84
17	A"	3000	2951	16.14
18	A"	1477	1452	5.74
19	A"	1283	1262	0.52
20	A"	1168	1149	0.14
21	A"	874	860	0.57
22	A"	733	721	3.79
23	A"	253	248	0.00
24	A"	71	69	0.50

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		1.4925	2.5413	3.4923	2.8185	2.8185	2.1416	2.1416	1.0942	1.0942
C2	1.4925		1.5501	2.2012	2.2008	2.2008	1.1071	1.1071	2.2583	2.2583
C3	2.5413	1.5501		1.1048	1.1034	1.1034	2.1701	2.1701	3.1205	3.1205
H4	3.4923	2.2012	1.1048		1.7877	1.7877	2.5029	2.5029	4.0894	4.0894
H5	2.8185	2.2008	1.1034	1.7877		1.7818	3.0966	2.5354	3.0146	3.5237
H6	2.8185	2.2008	1.1034	1.7877	1.7818		2.5354	3.0966	3.5237	3.0146
H7	2.1416	1.1071	2.1701	2.5029	3.0966	2.5354		1.7739	3.1063	2.5171
H8	2.1416	1.1071	2.1701	2.5029	2.5354	3.0966	1.7739		2.5171	3.1063
H9	1.0942	2.2583	3.1205	4.0894	3.0146	3.5237	3.1063	2.5171		1.8681
H10	1.0942	2.2583	3.1205	4.0894	3.5237	3.0146	2.5171	3.1063	1.8681

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.270	C1	C2	H7	110.059
C1	C2	H8	110.059	C2	C1	H9	120.862
C2	C1	H10	120.862	C2	C3	H4	110.906
C2	C3	H5	110.950	C2	C3	H6	110.950
C3	C2	H7	108.361	C3	C2	H8	108.361
H4	C3	H5	108.109	H4	C3	H6	108.109
H5	C3	H6	107.686	H7	C2	H8	106.483
H9	C1	H10	117.224

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

using model chemistry: PBEPBEultrafine/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
	0.257	-0.040	0.000	0.260
CHELPG
AIM
ESP

	x	y	z
x	5.593	0.313	0.000
y	0.313	4.244	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: PBEPBEultrafine/6-31G*

States and conformations

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