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	hartrees
Energy at 0K	-117.277711
Energy at 298.15K
HF Energy	-116.981266
Nuclear repulsion energy	75.015556

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3239	3149	17.26
2	A	3135	3049	13.27
3	A	3109	3023	29.79
4	A	3102	3016	33.77
5	A	3051	2967	14.20
6	A	3037	2953	18.33
7	A	2982	2899	24.78
8	A	1585	1541	3.83
9	A	1580	1537	5.39
10	A	1563	1520	2.21
11	A	1522	1480	0.65
12	A	1475	1434	3.11
13	A	1405	1366	0.65
14	A	1337	1300	0.28
15	A	1215	1181	0.60
16	A	1110	1079	1.51
17	A	1050	1021	0.34
18	A	953	927	2.00
19	A	871	846	0.18
20	A	785	763	2.10
21	A	461	448	39.51
22	A	378	367	7.69
23	A	252	245	0.23
24	A	125	122	0.72

Atom	x (Å)	y (Å)	z (Å)
C1	1.314	-0.299	-0.038
C2	0.078	0.574	0.067
C3	-1.237	-0.256	-0.047
H4	-2.118	0.397	0.032
H5	-1.272	-0.778	-1.012
H6	-1.285	-1.006	0.756
H7	0.072	1.118	1.029
H8	0.097	1.337	-0.726
H9	2.258	0.105	-0.396
H10	1.322	-1.284	0.427

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.5169	2.5512	3.5021	2.8040	2.8072	2.1653	2.1522	1.0878	1.0889
C2	1.5169		1.5586	2.2028	2.1937	2.1965	1.1059	1.1008	2.2778	2.2648
C3	2.5512	1.5586		1.0989	1.0983	1.0993	2.1817	2.1862	3.5311	2.7986
H4	3.5021	2.2028	1.0989		1.7851	1.7846	2.5125	2.5229	4.4064	3.8490
H5	2.8040	2.1937	1.0983	1.7851		1.7825	3.0936	2.5361	3.6904	3.0095
H6	2.8072	2.1965	1.0993	1.7846	1.7825		2.5347	3.0974	3.8872	2.6422
H7	2.1653	1.1059	2.1817	2.5125	3.0936	2.5347		1.7692	2.7991	2.7732
H8	2.1522	1.1008	2.1862	2.5229	2.5361	3.0974	1.7692		2.5095	3.1147
H9	1.0878	2.2778	3.5311	4.4064	3.6904	3.8872	2.7991	2.5095		1.8660
H10	1.0889	2.2648	2.7986	3.8490	3.0095	2.6422	2.7732	3.1147	1.8660

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.087	C1	C2	H7	110.308
C1	C2	H8	109.580	C2	C1	H9	121.083
C2	C1	H10	119.810	C2	C3	H4	110.782
C2	C3	H5	110.105	C2	C3	H6	110.260
C3	C2	H7	108.740	C3	C2	H8	109.375
H4	C3	H5	108.672	H4	C3	H6	108.548
H5	C3	H6	108.414	H7	C2	H8	106.592
H9	C1	H10	118.015

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

using model chemistry: CCD/3-21G

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/3-21G

States and conformations

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