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	hartrees
Energy at 0K	-118.393639
Energy at 298.15K
HF Energy	-118.393639
Nuclear repulsion energy	75.064329

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3167	3149	18.80
2	A	3069	3052	16.61
3	A	3034	3017	39.56
4	A	3023	3007	37.14
5	A	2968	2951	17.70
6	A	2957	2940	34.10
7	A	2933	2917	31.08
8	A	1470	1462	1.31
9	A	1457	1449	3.37
10	A	1445	1437	0.41
11	A	1430	1422	0.48
12	A	1359	1352	1.49
13	A	1283	1276	1.93
14	A	1276	1269	0.36
15	A	1165	1158	0.32
16	A	1066	1060	0.47
17	A	982	977	1.68
18	A	870	865	0.53
19	A	863	858	0.63
20	A	729	725	1.97
21	A	521	519	37.81
22	A	327	325	5.20
23	A	241	239	0.00
24	A	71	70	0.37

Atom	x (Å)	y (Å)	z (Å)
C1	-1.330	-0.241	0.000
C2	-0.075	0.575	-0.000
C3	1.229	-0.286	0.000
H4	2.122	0.360	0.000
H5	1.272	-0.934	0.890
H6	1.272	-0.934	-0.890
H7	-0.051	1.235	-0.886
H8	-0.051	1.235	0.886
H9	-1.751	-0.623	0.932
H10	-1.751	-0.623	-0.932

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4968	2.5593	3.5039	2.8364	2.8365	2.1446	2.1446	1.0915	1.0915
C2	1.4968		1.5624	2.2073	2.2096	2.2096	1.1048	1.1048	2.2608	2.2608
C3	2.5593	1.5624		1.1024	1.1011	1.1011	2.1757	2.1757	3.1404	3.1404
H4	3.5039	2.2073	1.1024		1.7851	1.7851	2.5034	2.5034	4.1030	4.1030
H5	2.8364	2.2096	1.1011	1.7851		1.7791	3.0989	2.5401	3.0402	3.5437
H6	2.8365	2.2096	1.1011	1.7851	1.7791		2.5401	3.0989	3.5438	3.0401
H7	2.1446	1.1048	2.1757	2.5034	3.0989	2.5401		1.7713	3.1057	2.5187
H8	2.1446	1.1048	2.1757	2.5034	2.5401	3.0989	1.7713		2.5187	3.1057
H9	1.0915	2.2608	3.1404	4.1030	3.0402	3.5438	3.1057	2.5187		1.8637
H10	1.0915	2.2608	3.1404	4.1030	3.5437	3.0401	2.5187	3.1057	1.8637

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.548	C1	C2	H7	110.133
C1	C2	H8	110.133	C2	C1	H9	120.932
C2	C1	H10	120.931	C2	C3	H4	110.663
C2	C3	H5	110.929	C2	C3	H6	110.929
C3	C2	H7	108.092	C3	C2	H8	108.092
H4	C3	H5	108.216	H4	C3	H6	108.215
H5	C3	H6	107.774	H7	C2	H8	106.575
H9	C1	H10	117.248

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

using model chemistry: BLYP/6-31G(2df,p)

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	-0.238
2	C	-0.112
3	C	-0.317
4	H	0.096
5	H	0.102
6	H	0.102
7	H	0.086
8	H	0.086
9	H	0.098
10	H	0.098

	x	y	z	Total
	0.254	0.020	0.000	0.255
CHELPG
AIM
ESP

	x	y	z
x	5.817	0.404	0.000
y	0.404	4.580	0.000
z	0.000	0.000	4.851

<r²>	60.063
(<r²>)^1/2	7.750

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

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

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