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	hartrees
Energy at 0K	-118.295892
Energy at 298.15K
HF Energy	-118.295892
Nuclear repulsion energy	75.305225

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3196	3152	17.00
2	A	3094	3051	16.34
3	A	3070	3028	33.75
4	A	3061	3019	31.96
5	A	3006	2965	15.18
6	A	2980	2939	32.27
7	A	2962	2922	29.04
8	A	1472	1452	3.04
9	A	1459	1439	5.28
10	A	1449	1429	0.42
11	A	1433	1413	0.95
12	A	1359	1340	0.36
13	A	1283	1265	1.32
14	A	1273	1256	0.51
15	A	1160	1144	0.13
16	A	1082	1067	0.28
17	A	1007	993	2.64
18	A	884	872	1.43
19	A	870	858	0.58
20	A	729	719	3.77
21	A	522	515	44.53
22	A	326	321	6.44
23	A	247	243	0.00
24	A	56	55	0.43

Atom	x (Å)	y (Å)	z (Å)
C1	-1.323	-0.238	0.000
C2	-0.071	0.574	-0.000
C3	1.218	-0.286	0.000
H4	2.118	0.352	0.000
H5	1.259	-0.935	0.890
H6	1.259	-0.935	-0.890
H7	-0.049	1.235	-0.886
H8	-0.049	1.236	0.886
H9	-1.741	-0.624	0.934
H10	-1.741	-0.625	-0.934

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4920	2.5415	3.4911	2.8183	2.8183	2.1401	2.1401	1.0934	1.0934
C2	1.4920		1.5501	2.2004	2.1997	2.1997	1.1059	1.1059	2.2573	2.2573
C3	2.5415	1.5501		1.1033	1.1021	1.1021	2.1693	2.1693	3.1213	3.1211
H4	3.4911	2.2004	1.1033		1.7854	1.7854	2.5018	2.5018	4.0886	4.0884
H5	2.8183	2.1997	1.1021	1.7854		1.7794	3.0944	2.5343	3.0162	3.5239
H6	2.8183	2.1997	1.1021	1.7854	1.7794		2.5343	3.0944	3.5242	3.0160
H7	2.1401	1.1059	2.1693	2.5018	3.0944	2.5343		1.7719	3.1038	2.5151
H8	2.1401	1.1059	2.1693	2.5018	2.5343	3.0944	1.7719		2.5150	3.1038
H9	1.0934	2.2573	3.1213	4.0886	3.0162	3.5242	3.1038	2.5150		1.8672
H10	1.0934	2.2573	3.1211	4.0884	3.5239	3.0160	2.5151	3.1038	1.8672

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.314	C1	C2	H7	110.043
C1	C2	H8	110.043	C2	C1	H9	120.865
C2	C1	H10	120.864	C2	C3	H4	110.927
C2	C3	H5	110.951	C2	C3	H6	110.951
C3	C2	H7	108.361	C3	C2	H8	108.362
H4	C3	H5	108.108	H4	C3	H6	108.108
H5	C3	H6	107.664	H7	C2	H8	106.466
H9	C1	H10	117.260

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	-0.239
2	C	-0.236
3	C	-0.357
4	H	0.118
5	H	0.123
6	H	0.123
7	H	0.121
8	H	0.121
9	H	0.113
10	H	0.113

	x	y	z	Total
	0.264	-0.002	0.000	0.264
CHELPG
AIM
ESP

	x	y	z
x	5.586	0.462	-0.000
y	0.462	4.416	0.000
z	-0.000	0.000	4.765

<r²>	59.552
(<r²>)^1/2	7.717

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)