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	hartrees
Energy at 0K	-117.803282
Energy at 298.15K
HF Energy	-117.803282
Nuclear repulsion energy	76.103511

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3196	3148	7.94
2	A	3089	3043	12.88
3	A	3073	3027	16.44
4	A	3062	3016	20.11
5	A	2981	2936	24.82
6	A	2929	2885	16.48
7	A	2868	2825	22.46
8	A	1441	1420	5.30
9	A	1430	1408	12.95
10	A	1404	1383	9.01
11	A	1384	1363	7.23
12	A	1349	1329	9.97
13	A	1301	1282	0.46
14	A	1197	1179	0.25
15	A	1136	1119	0.45
16	A	1105	1088	1.48
17	A	989	974	1.35
18	A	911	897	2.77
19	A	872	858	1.17
20	A	723	713	0.90
21	A	489	482	79.46
22	A	366	361	1.62
23	A	245	241	0.19
24	A	51	50	3.23

Atom	x (Å)	y (Å)	z (Å)
C1	1.286	-0.294	-0.015
C2	0.083	0.547	0.024
C3	-1.212	-0.236	-0.019
H4	-2.095	0.422	0.037
H5	-1.285	-0.824	-0.950
H6	-1.268	-0.945	0.826
H7	0.096	1.186	0.939
H8	0.111	1.288	-0.804
H9	2.282	0.143	-0.136
H10	1.218	-1.375	0.150

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4685	2.4988	3.4565	2.7866	2.7669	2.1253	2.1230	1.0946	1.0958
C2	1.4685		1.5139	2.1817	2.1676	2.1670	1.1165	1.1116	2.2419	2.2360
C3	2.4988	1.5139		1.1025	1.1035	1.1041	2.1567	2.1659	3.5168	2.6893
H4	3.4565	2.1817	1.1025		1.7834	1.7817	2.4903	2.5151	4.3897	3.7709
H5	2.7866	2.1676	1.1035	1.7834		1.7797	3.0848	2.5360	3.7845	2.7892
H6	2.7669	2.1670	1.1041	1.7817	1.7797		2.5332	3.0899	3.8361	2.6123
H7	2.1253	1.1165	2.1567	2.4903	3.0848	2.5332		1.7465	2.6500	2.9054
H8	2.1230	1.1116	2.1659	2.5151	2.5360	3.0899	1.7465		2.5440	3.0381
H9	1.0946	2.2419	3.5168	4.3897	3.7845	3.8361	2.6500	2.5440		1.8759
H10	1.0958	2.2360	2.6893	3.7709	2.7892	2.6123	2.9054	3.0381	1.8759

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.816	C1	C2	H7	109.855
C1	C2	H8	109.964	C2	C1	H9	121.326
C2	C1	H10	120.689	C2	C3	H4	112.041
C2	C3	H5	110.840	C2	C3	H6	110.755
C3	C2	H7	109.225	C3	C2	H8	110.221
H4	C3	H5	107.887	H4	C3	H6	107.693
H5	C3	H6	107.439	H7	C2	H8	103.231
H9	C1	H10	117.839

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

using model chemistry: LSDA/6-31+G**

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	-0.354
2	C	-0.284
3	C	-0.656
4	H	0.183
5	H	0.195
6	H	0.190
7	H	0.196
8	H	0.193
9	H	0.168
10	H	0.170

	x	y	z	Total
	-0.325	0.346	0.096	0.484
CHELPG
AIM
ESP

	x	y	z
x	6.364	-0.290	-0.040
y	-0.290	5.726	0.069
z	-0.040	0.069	5.266

<r²>	59.180
(<r²>)^1/2	7.693

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

using model chemistry: LSDA/6-31+G**

States and conformations

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