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	hartrees
Energy at 0K	-118.164047
Energy at 298.15K
HF Energy	-117.648342
Nuclear repulsion energy	75.807414

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3298	3125	11.00
2	A	3192	3024	11.32
3	A	3164	2998	24.66
4	A	3160	2994	30.48
5	A	3093	2930	17.48
6	A	3083	2921	19.73
7	A	3017	2858	27.13
8	A	1538	1457	2.65
9	A	1530	1450	4.55
10	A	1509	1430	0.92
11	A	1491	1412	0.81
12	A	1441	1366	1.40
13	A	1387	1314	2.57
14	A	1296	1228	0.17
15	A	1196	1133	0.45
16	A	1107	1049	0.06
17	A	1074	1018	1.30
18	A	934	885	1.33
19	A	901	853	0.12
20	A	766	726	0.84
21	A	461	437	38.38
22	A	368	349	3.66
23	A	256	243	0.07
24	A	132	125	0.34

Atom	x (Å)	y (Å)	z (Å)
C1	1.299	-0.297	-0.037
C2	0.077	0.561	0.054
C3	-1.222	-0.247	-0.039
H4	-2.098	0.402	0.031
H5	-1.274	-0.789	-0.986
H6	-1.281	-0.981	0.770
H7	0.081	1.123	1.002
H8	0.101	1.321	-0.734
H9	2.259	0.128	-0.302
H10	1.286	-1.309	0.349

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4958	2.5212	3.4690	2.7866	2.7881	2.1397	2.1310	1.0824	1.0835
C2	1.4958		1.5323	2.1812	2.1751	2.1754	1.1012	1.0957	2.2527	2.2462
C3	2.5212	1.5323		1.0926	1.0928	1.0935	2.1571	2.1660	3.5105	2.7505
H4	3.4690	2.1812	1.0926		1.7692	1.7681	2.4919	2.5031	4.3783	3.8051
H5	2.7866	2.1751	1.0928	1.7692		1.7662	3.0725	2.5314	3.7138	2.9336
H6	2.7881	2.1754	1.0935	1.7681	1.7662		2.5161	3.0773	3.8607	2.6212
H7	2.1397	1.1012	2.1571	2.4919	3.0725	2.5161		1.7472	2.7263	2.7914
H8	2.1310	1.0957	2.1660	2.5031	2.5314	3.0773	1.7472		2.5039	3.0818
H9	1.0824	2.2527	3.5105	4.3783	3.7138	3.8607	2.7263	2.5039		1.8536
H10	1.0835	2.2462	2.7505	3.8051	2.9336	2.6212	2.7914	3.0818	1.8536

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.725	C1	C2	H7	110.022
C1	C2	H8	109.667	C2	C1	H9	120.945
C2	C1	H10	120.265	C2	C3	H4	111.296
C2	C3	H5	110.795	C2	C3	H6	110.775
C3	C2	H7	108.887	C3	C2	H8	109.903
H4	C3	H5	108.106	H4	C3	H6	107.960
H5	C3	H6	107.773	H7	C2	H8	105.373
H9	C1	H10	117.695

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

using model chemistry: QCISD/6-31G(2df,p)

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: QCISD/6-31G(2df,p)

States and conformations

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