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	hartrees
Energy at 0K	-118.397501
Energy at 298.15K
HF Energy	-118.397501
Nuclear repulsion energy	75.093600

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3169	3163	16.51
2	A	3064	3058	18.01
3	A	3025	3020	32.45
4	A	3019	3013	36.65
5	A	2956	2950	30.48
6	A	2917	2912	26.13
7	A	2844	2838	34.66
8	A	1440	1437	2.76
9	A	1432	1429	5.82
10	A	1418	1415	1.74
11	A	1397	1394	3.11
12	A	1349	1346	1.66
13	A	1301	1298	4.04
14	A	1211	1209	0.08
15	A	1128	1126	0.11
16	A	1054	1052	0.25
17	A	1004	1002	0.93
18	A	894	893	0.96
19	A	851	849	0.12
20	A	729	728	0.50
21	A	496	495	49.57
22	A	367	366	1.17
23	A	230	230	0.04
24	A	46	46	0.82

Atom	x (Å)	y (Å)	z (Å)
C1	1.315	-0.297	-0.019
C2	0.083	0.555	0.034
C3	-1.239	-0.243	-0.026
H4	-2.113	0.432	0.017
H5	-1.305	-0.829	-0.962
H6	-1.313	-0.950	0.822
H7	0.088	1.172	0.966
H8	0.111	1.302	-0.789
H9	2.300	0.149	-0.201
H10	1.274	-1.369	0.207

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4982	2.5547	3.5054	2.8346	2.8356	2.1525	2.1445	1.0966	1.0970
C2	1.4982		1.5455	2.2004	2.1982	2.1986	1.1175	1.1117	2.2661	2.2694
C3	2.5547	1.5455		1.1055	1.1061	1.1065	2.1784	2.1882	3.5653	2.7640
H4	3.5054	2.2004	1.1055		1.7891	1.7887	2.5086	2.5200	4.4283	3.8416
H5	2.8346	2.1982	1.1061	1.7891		1.7881	3.1075	2.5633	3.8118	2.8825
H6	2.8356	2.1986	1.1065	1.7887	1.7881		2.5465	3.1128	3.9129	2.6922
H7	2.1525	1.1175	2.1784	2.5086	3.1075	2.5465		1.7592	2.7027	2.9058
H8	2.1445	1.1117	2.1882	2.5200	2.5633	3.1128	1.7592		2.5437	3.0791
H9	1.0966	2.2661	3.5653	4.4283	3.8118	3.9129	2.7027	2.5437		1.8775
H10	1.0970	2.2694	2.7640	3.8416	2.8825	2.6922	2.9058	3.0791	1.8775

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.132	C1	C2	H7	109.900
C1	C2	H8	109.613	C2	C1	H9	120.908
C2	C1	H10	121.180	C2	C3	H4	111.118
C2	C3	H5	110.914	C2	C3	H6	110.920
C3	C2	H7	108.713	C3	C2	H8	109.801
H4	C3	H5	107.994	H4	C3	H6	107.924
H5	C3	H6	107.834	H7	C2	H8	104.211
H9	C1	H10	117.713

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

using model chemistry: BLYP/aug-cc-pVDZ

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	0.857
2	C	1.123
3	C	0.984
4	H	-0.365
5	H	-0.312
6	H	-0.317
7	H	-0.400
8	H	-0.422
9	H	-0.574
10	H	-0.574

	x	y	z	Total
	-0.247	0.275	0.080	0.378
CHELPG
AIM
ESP

	x	y	z
x	7.284	-0.198	-0.045
y	-0.198	6.371	0.081
z	-0.045	0.081	5.861

<r²>	60.854
(<r²>)^1/2	7.801

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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