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	hartrees
Energy at 0K	-118.130583
Energy at 298.15K
HF Energy	-117.645151
Nuclear repulsion energy	75.324750

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3262	3262	15.22
2	A	3155	3155	15.93
3	A	3122	3122	33.30
4	A	3116	3116	38.73
5	A	3050	3050	19.40
6	A	3041	3041	26.83
7	A	2979	2979	32.69
8	A	1499	1499	2.55
9	A	1492	1492	5.22
10	A	1476	1476	0.52
11	A	1468	1468	1.74
12	A	1410	1410	1.57
13	A	1360	1360	3.10
14	A	1270	1270	0.14
15	A	1175	1175	0.28
16	A	1101	1101	0.10
17	A	1053	1053	0.98
18	A	922	922	0.70
19	A	890	890	0.07
20	A	756	756	0.49
21	A	465	465	45.24
22	A	369	369	2.79
23	A	252	252	0.03
24	A	106	106	0.53

Atom	x (Å)	y (Å)	z (Å)
C1	1.307	-0.297	-0.030
C2	0.076	0.564	0.047
C3	-1.227	-0.247	-0.034
H4	-2.110	0.410	0.025
H5	-1.281	-0.809	-0.982
H6	-1.287	-0.974	0.795
H7	0.082	1.145	0.994
H8	0.102	1.318	-0.762
H9	2.284	0.137	-0.259
H10	1.275	-1.343	0.291

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.5040	2.5349	3.4903	2.8045	2.8052	2.1513	2.1441	1.0933	1.0942
C2	1.5040		1.5378	2.1923	2.1875	2.1873	1.1107	1.1057	2.2694	2.2657
C3	2.5349	1.5378		1.1025	1.1030	1.1036	2.1698	2.1785	3.5396	2.7514
H4	3.4903	2.1923	1.1025		1.7854	1.7847	2.5068	2.5170	4.4122	3.8220
H5	2.8045	2.1875	1.1030	1.7854		1.7843	3.0945	2.5459	3.7584	2.9053
H6	2.8052	2.1873	1.1036	1.7847	1.7843		2.5304	3.0989	3.8858	2.6379
H7	2.1513	1.1107	2.1698	2.5068	3.0945	2.5304		1.7640	2.7267	2.8471
H8	2.1441	1.1057	2.1785	2.5170	2.5459	3.0989	1.7640		2.5321	3.0928
H9	1.0933	2.2694	3.5396	4.4122	3.7584	3.8858	2.7267	2.5321		1.8731
H10	1.0942	2.2657	2.7514	3.8220	2.9053	2.6379	2.8471	3.0928	1.8731

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.887	C1	C2	H7	109.806
C1	C2	H8	109.537	C2	C1	H9	120.981
C2	C1	H10	120.570	C2	C3	H4	111.193
C2	C3	H5	110.777	C2	C3	H6	110.733
C3	C2	H7	108.955	C3	C2	H8	109.914
H4	C3	H5	108.092	H4	C3	H6	107.997
H5	C3	H6	107.923	H7	C2	H8	105.474
H9	C1	H10	117.799

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

using model chemistry: CCSD=FULL/aug-cc-pVDZ

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

using model chemistry: CCSD=FULL/aug-cc-pVDZ

States and conformations

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