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	hartrees
Energy at 0K	-118.102398
Energy at 298.15K
HF Energy	-117.640626
Nuclear repulsion energy	75.272861

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3268	3096	14.29
2	A	3161	2994	14.45
3	A	3143	2978	30.11
4	A	3138	2973	37.99
5	A	3071	2909	20.99
6	A	3057	2896	26.86
7	A	2993	2835	36.04
8	A	1504	1425	2.40
9	A	1496	1417	4.76
10	A	1475	1398	0.02
11	A	1470	1393	1.51
12	A	1420	1346	1.07
13	A	1369	1297	3.33
14	A	1278	1211	0.18
15	A	1182	1120	0.34
16	A	1109	1050	0.05
17	A	1061	1005	1.09
18	A	927	878	0.80
19	A	896	849	0.11
20	A	760	720	0.57
21	A	461	437	35.14
22	A	367	347	3.15
23	A	262	248	0.08
24	A	138	130	0.36

Atom	x (Å)	y (Å)	z (Å)
C1	1.306	-0.298	-0.040
C2	0.076	0.561	0.055
C3	-1.228	-0.247	-0.039
H4	-2.113	0.410	0.034
H5	-1.283	-0.793	-0.998
H6	-1.287	-0.991	0.777
H7	0.082	1.126	1.015
H8	0.099	1.333	-0.740
H9	2.279	0.141	-0.293
H10	1.296	-1.323	0.352

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.5036	2.5345	3.4925	2.8047	2.8061	2.1540	2.1459	1.0962	1.0975
C2	1.5036		1.5365	2.1940	2.1882	2.1883	1.1136	1.1080	2.2694	2.2639
C3	2.5345	1.5365		1.1048	1.1053	1.1060	2.1702	2.1790	3.5368	2.7707
H4	3.4925	2.1940	1.1048		1.7893	1.7882	2.5083	2.5189	4.4119	3.8368
H5	2.8047	2.1882	1.1053	1.7893		1.7867	3.0978	2.5485	3.7489	2.9584
H6	2.8061	2.1883	1.1060	1.7882	1.7867		2.5324	3.1023	3.8910	2.6383
H7	2.1540	1.1136	2.1702	2.5083	3.0978	2.5324		1.7667	2.7396	2.8124
H8	2.1459	1.1080	2.1790	2.5189	2.5485	3.1023	1.7667		2.5239	3.1104
H9	1.0962	2.2694	3.5368	4.4119	3.7489	3.8910	2.7396	2.5239		1.8772
H10	1.0975	2.2639	2.7707	3.8368	2.9584	2.6383	2.8124	3.1104	1.8772

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.951	C1	C2	H7	109.874
C1	C2	H8	109.570	C2	C1	H9	120.791
C2	C1	H10	120.192	C2	C3	H4	111.287
C2	C3	H5	110.792	C2	C3	H6	110.755
C3	C2	H7	108.907	C3	C2	H8	109.910
H4	C3	H5	108.114	H4	C3	H6	107.965
H5	C3	H6	107.793	H7	C2	H8	105.348
H9	C1	H10	117.684

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

using model chemistry: CCSD/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/cc-pVDZ

States and conformations

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