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	hartrees
Energy at 0K	-117.760258
Energy at 298.15K
HF Energy	-117.760258
Nuclear repulsion energy	75.954970

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3212	3147	14.47
2	A	3100	3037	13.67
3	A	3085	3022	20.13
4	A	3075	3012	26.03
5	A	2987	2926	23.58
6	A	2926	2867	22.97
7	A	2864	2806	29.72
8	A	1487	1457	7.29
9	A	1476	1446	11.76
10	A	1446	1417	12.16
11	A	1433	1404	0.63
12	A	1392	1364	12.54
13	A	1339	1312	0.55
14	A	1233	1208	0.81
15	A	1167	1143	0.17
16	A	1133	1110	1.00
17	A	1031	1010	1.13
18	A	933	914	4.36
19	A	894	875	1.27
20	A	757	742	2.44
21	A	505	494	69.01
22	A	376	368	1.35
23	A	241	237	0.23
24	A	65	63	1.65

Atom	x (Å)	y (Å)	z (Å)
C1	1.288	-0.295	-0.014
C2	0.083	0.552	0.025
C3	-1.213	-0.238	-0.019
H4	-2.099	0.419	0.011
H5	-1.270	-0.843	-0.941
H6	-1.276	-0.933	0.839
H7	0.089	1.195	0.940
H8	0.106	1.289	-0.810
H9	2.285	0.138	-0.142
H10	1.215	-1.376	0.152

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4730	2.5021	3.4616	2.7754	2.7767	2.1372	2.1308	1.0947	1.0958
C2	1.4730		1.5191	2.1865	2.1703	2.1716	1.1186	1.1137	2.2467	2.2389
C3	2.5021	1.5191		1.1034	1.1045	1.1052	2.1606	2.1679	3.5210	2.6872
H4	3.4616	2.1865	1.1034		1.7856	1.7857	2.5000	2.5087	4.3960	3.7716
H5	2.7754	2.1703	1.1045	1.7856		1.7820	3.0883	2.5413	3.7735	2.7665
H6	2.7767	2.1716	1.1052	1.7857	1.7820		2.5299	3.0928	3.8463	2.6222
H7	2.1372	1.1186	2.1606	2.5000	3.0883	2.5299		1.7522	2.6670	2.9150
H8	2.1308	1.1137	2.1679	2.5087	2.5413	3.0928	1.7522		2.5536	3.0426
H9	1.0947	2.2467	3.5210	4.3960	3.7735	3.8463	2.6670	2.5536		1.8767
H10	1.0958	2.2389	2.6872	3.7716	2.7665	2.6222	2.9150	3.0426	1.8767

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.476	C1	C2	H7	110.363
C1	C2	H8	110.149	C2	C1	H9	121.389
C2	C1	H10	120.576	C2	C3	H4	111.992
C2	C3	H5	110.629	C2	C3	H6	110.691
C3	C2	H7	109.050	C3	C2	H8	109.900
H4	C3	H5	107.949	H4	C3	H6	107.907
H5	C3	H6	107.504	H7	C2	H8	103.426
H9	C1	H10	117.915

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

using model chemistry: LSDA/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	-0.303
2	C	-0.337
3	C	-0.509
4	H	0.163
5	H	0.172
6	H	0.168
7	H	0.177
8	H	0.175
9	H	0.145
10	H	0.149

	x	y	z	Total
	-0.225	0.238	0.071	0.335
CHELPG
AIM
ESP

	x	y	z
x	5.425	-0.220	-0.108
y	-0.220	4.966	-0.073
z	-0.108	-0.073	3.878

<r²>	58.814
(<r²>)^1/2	7.669

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

using model chemistry: LSDA/6-31G

States and conformations

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