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	hartrees
Energy at 0K	-118.160700
Energy at 298.15K
HF Energy	-117.648409
Nuclear repulsion energy	75.838733

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3318	3143	9.54
2	A	3210	3041	10.42
3	A	3181	3013	22.51
4	A	3176	3009	27.90
5	A	3111	2947	16.13
6	A	3095	2932	18.31
7	A	3040	2879	25.22
8	A	1541	1460	2.79
9	A	1534	1453	4.75
10	A	1515	1435	0.87
11	A	1496	1417	0.86
12	A	1446	1369	1.63
13	A	1393	1319	2.49
14	A	1302	1233	0.20
15	A	1200	1136	0.46
16	A	1110	1051	0.05
17	A	1079	1022	1.36
18	A	937	887	1.37
19	A	904	856	0.14
20	A	769	729	0.84
21	A	461	436	38.68
22	A	369	350	3.71
23	A	257	243	0.07
24	A	133	126	0.39

Atom	x (Å)	y (Å)	z (Å)
C1	1.299	-0.297	-0.037
C2	0.077	0.561	0.054
C3	-1.221	-0.247	-0.038
H4	-2.097	0.402	0.031
H5	-1.274	-0.789	-0.984
H6	-1.280	-0.979	0.770
H7	0.082	1.123	1.000
H8	0.100	1.319	-0.736
H9	2.259	0.128	-0.297
H10	1.284	-1.309	0.346

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4962	2.5207	3.4678	2.7858	2.7872	2.1384	2.1304	1.0814	1.0824
C2	1.4962		1.5318	2.1800	2.1742	2.1744	1.0998	1.0948	2.2518	2.2456
C3	2.5207	1.5318		1.0918	1.0920	1.0927	2.1565	2.1642	3.5096	2.7485
H4	3.4678	2.1800	1.0918		1.7678	1.7668	2.4913	2.5012	4.3766	3.8027
H5	2.7858	2.1742	1.0920	1.7678		1.7650	3.0709	2.5289	3.7143	2.9301
H6	2.7872	2.1744	1.0927	1.7668	1.7650		2.5152	3.0750	3.8585	2.6200
H7	2.1384	1.0998	2.1565	2.4913	3.0709	2.5152		1.7464	2.7218	2.7911
H8	2.1304	1.0948	2.1642	2.5012	2.5289	3.0750	1.7464		2.5043	3.0794
H9	1.0814	2.2518	3.5096	4.3766	3.7143	3.8585	2.7218	2.5043		1.8519
H10	1.0824	2.2456	2.7485	3.8027	2.9301	2.6200	2.7911	3.0794	1.8519

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.700	C1	C2	H7	109.980
C1	C2	H8	109.647	C2	C1	H9	120.911
C2	C1	H10	120.262	C2	C3	H4	111.280
C2	C3	H5	110.806	C2	C3	H6	110.778
C3	C2	H7	108.949	C3	C2	H8	109.851
H4	C3	H5	108.102	H4	C3	H6	107.958
H5	C3	H6	107.781	H7	C2	H8	105.459
H9	C1	H10	117.707

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

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

States and conformations

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