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	hartrees
Energy at 0K	-118.296292
Energy at 298.15K
HF Energy	-118.296292
Nuclear repulsion energy	75.460847

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3196	3153	16.73
2	A	3093	3050	16.99
3	A	3067	3025	26.11
4	A	3060	3018	32.90
5	A	2983	2942	27.54
6	A	2966	2925	22.00
7	A	2870	2831	34.12
8	A	1472	1451	3.25
9	A	1462	1442	5.53
10	A	1430	1411	0.25
11	A	1426	1406	2.78
12	A	1371	1352	1.75
13	A	1319	1301	3.02
14	A	1228	1211	0.37
15	A	1143	1128	0.29
16	A	1079	1064	0.30
17	A	1017	1003	0.94
18	A	903	890	2.30
19	A	870	858	0.24
20	A	732	722	1.80
21	A	462	456	42.07
22	A	359	354	2.77
23	A	245	242	0.02
24	A	115	114	0.25

Atom	x (Å)	y (Å)	z (Å)
C1	1.305	-0.295	-0.031
C2	0.082	0.553	0.050
C3	-1.229	-0.243	-0.037
H4	-2.108	0.419	0.027
H5	-1.290	-0.798	-0.987
H6	-1.300	-0.977	0.783
H7	0.082	1.136	1.001
H8	0.108	1.325	-0.744
H9	2.275	0.136	-0.289
H10	1.287	-1.333	0.315

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4906	2.5347	3.4874	2.8107	2.8130	2.1465	2.1368	1.0928	1.0938
C2	1.4906		1.5362	2.1942	2.1870	2.1884	1.1149	1.1076	2.2583	2.2536
C3	2.5347	1.5362		1.1019	1.1022	1.1031	2.1667	2.1785	3.5340	2.7647
H4	3.4874	2.1942	1.1019		1.7827	1.7818	2.5015	2.5150	4.4039	3.8313
H5	2.8107	2.1870	1.1022	1.7827		1.7791	3.0937	2.5536	3.7511	2.9362
H6	2.8130	2.1884	1.1031	1.7818	1.7791		2.5339	3.1007	3.8950	2.6530
H7	2.1465	1.1149	2.1667	2.5015	3.0937	2.5339		1.7549	2.7339	2.8313
H8	2.1368	1.1076	2.1785	2.5150	2.5536	3.1007	1.7549		2.5136	3.0943
H9	1.0928	2.2583	3.5340	4.4039	3.7511	3.8950	2.7339	2.5136		1.8704
H10	1.0938	2.2536	2.7647	3.8313	2.9362	2.6530	2.8313	3.0943	1.8704

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.730	C1	C2	H7	110.108
C1	C2	H8	109.782	C2	C1	H9	121.125
C2	C1	H10	120.616	C2	C3	H4	111.491
C2	C3	H5	110.900	C2	C3	H6	110.957
C3	C2	H7	108.584	C3	C2	H8	109.914
H4	C3	H5	107.955	H4	C3	H6	107.816
H5	C3	H6	107.559	H7	C2	H8	104.295
H9	C1	H10	117.605

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

using model chemistry: PBEPBEultrafine/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	-0.229
3	C	-0.368
4	H	0.117
5	H	0.127
6	H	0.122
7	H	0.127
8	H	0.123
9	H	0.109
10	H	0.110

	x	y	z	Total
	-0.167	0.198	0.116	0.284
CHELPG
AIM
ESP

	x	y	z
x	5.627	-0.178	-0.176
y	-0.178	4.960	-0.153
z	-0.176	-0.153	4.046

<r²>	59.592
(<r²>)^1/2	7.720

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

using model chemistry: PBEPBEultrafine/6-31G**

States and conformations

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