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	hartrees
Energy at 0K	-116.979066
Energy at 298.15K
HF Energy	-116.979066
Nuclear repulsion energy	75.781687

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3397	3081	23.24
2	A	3294	2988	19.11
3	A	3261	2958	40.81
4	A	3255	2953	46.19
5	A	3217	2918	11.30
6	A	3196	2899	24.47
7	A	3163	2869	30.69
8	A	1675	1520	4.95
9	A	1672	1516	6.65
10	A	1652	1498	2.81
11	A	1605	1456	1.40
12	A	1570	1424	3.92
13	A	1499	1359	0.58
14	A	1424	1291	0.25
15	A	1293	1173	0.86
16	A	1177	1068	2.52
17	A	1102	1000	0.90
18	A	1011	917	2.04
19	A	913	828	0.15
20	A	837	759	2.19
21	A	516	468	43.01
22	A	405	367	4.27
23	A	265	240	0.21
24	A	159	144	1.31

Atom	x (Å)	y (Å)	z (Å)
C1	1.302	-0.304	-0.056
C2	0.076	0.568	0.064
C3	-1.227	-0.251	-0.043
H4	-2.096	0.391	0.045
H5	-1.274	-0.763	-0.997
H6	-1.274	-0.995	0.745
H7	0.086	1.095	1.017
H8	0.092	1.327	-0.712
H9	2.246	0.128	-0.327
H10	1.317	-1.259	0.436

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.5086	2.5297	3.4700	2.7808	2.7839	2.1414	2.1336	1.0734	1.0743
C2	1.5086		1.5435	2.1802	2.1731	2.1748	1.0891	1.0851	2.2481	2.2394
C3	2.5297	1.5435		1.0842	1.0838	1.0848	2.1589	2.1627	3.5057	2.7781
H4	3.4700	2.1802	1.0842		1.7591	1.7577	2.4907	2.4975	4.3665	3.8112
H5	2.7808	2.1731	1.0838	1.7591		1.7573	3.0593	2.5130	3.6929	3.0020
H6	2.7839	2.1748	1.0848	1.7577	1.7573		2.5084	3.0623	3.8468	2.6218
H7	2.1414	1.0891	2.1589	2.4907	3.0593	2.5084		1.7441	2.7215	2.7193
H8	2.1336	1.0851	2.1627	2.4975	2.5130	3.0623	1.7441		2.4950	3.0826
H9	1.0734	2.2481	3.5057	4.3665	3.6929	3.8468	2.7215	2.4950		1.8357
H10	1.0743	2.2394	2.7781	3.8112	3.0020	2.6218	2.7193	3.0826	1.8357

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.954	C1	C2	H7	109.996
C1	C2	H8	109.616	C2	C1	H9	120.130
C2	C1	H10	119.270	C2	C3	H4	110.925
C2	C3	H5	110.380	C2	C3	H6	110.462
C3	C2	H7	108.959	C3	C2	H8	109.490
H4	C3	H5	108.463	H4	C3	H6	108.267
H5	C3	H6	108.262	H7	C2	H8	106.681
H9	C1	H10	117.465

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

using model chemistry: ROHF/3-21G

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	-0.363
2	C	-0.490
3	C	-0.576
4	H	0.200
5	H	0.206
6	H	0.198
7	H	0.216
8	H	0.216
9	H	0.198
10	H	0.196

	x	y	z	Total
	-0.033	0.161	0.208	0.265
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	59.520
(<r²>)^1/2	7.715

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

using model chemistry: ROHF/3-21G

States and conformations

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