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	hartrees
Energy at 0K	-118.139038
Energy at 298.15K
HF Energy	-117.645204
Nuclear repulsion energy	75.162179

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3237	3237
2	A	3127	3127
3	A	3095	3095
4	A	3089	3089
5	A	3020	3020
6	A	3011	3011
7	A	2943	2943
8	A	1483	1483
9	A	1478	1478
10	A	1461	1461
11	A	1446	1446
12	A	1390	1390
13	A	1340	1340
14	A	1253	1253
15	A	1162	1162
16	A	1088	1088
17	A	1037	1037
18	A	910	910
19	A	880	880
20	A	742	742
21	A	463	463
22	A	363	363
23	A	244	244
24	A	96	96

Atom	x (Å)	y (Å)	z (Å)
C1	1.309	-0.298	0.030
C2	0.077	0.566	-0.048
C3	-1.230	-0.248	0.035
H4	-2.115	0.410	-0.024
H5	-1.288	-0.978	-0.794
H6	-1.281	-0.809	0.987
H7	0.103	1.324	0.759
H8	0.081	1.145	-1.000
H9	2.286	0.132	0.273
H10	1.277	-1.343	-0.301

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.5068	2.5397	3.4971	2.8084	2.8082	2.1489	2.1566	1.0952	1.0965
C2	1.5068		1.5423	2.1979	2.1917	2.1920	1.1082	1.1137	2.2745	2.2689
C3	2.5397	1.5423		1.1048	1.1058	1.1052	2.1854	2.1749	3.5451	2.7563
H4	3.4971	2.1979	1.1048		1.7894	1.7896	2.5243	2.5124	4.4204	3.8285
H5	2.8084	2.1917	1.1058	1.7894		1.7883	3.1063	2.5345	3.8923	2.6378
H6	2.8082	2.1920	1.1052	1.7896	1.7883		2.5529	3.1009	3.7578	2.9134
H7	2.1489	1.1082	2.1854	2.5243	3.1063	2.5529		1.7682	2.5345	3.1009
H8	2.1566	1.1137	2.1749	2.5124	2.5345	3.1009	1.7682		2.7409	2.8479
H9	1.0952	2.2745	3.5451	4.4204	3.8923	3.7578	2.5345	2.7409		1.8772
H10	1.0965	2.2689	2.7563	3.8285	2.6378	2.9134	3.1009	2.8479	1.8772

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.797	C1	C2	H7	109.581
C1	C2	H8	109.864	C2	C1	H9	121.074
C2	C1	H10	120.463	C2	C3	H4	111.183
C2	C3	H5	110.635	C2	C3	H6	110.696
C3	C2	H7	109.994	C3	C2	H8	108.877
H4	C3	H5	108.093	H4	C3	H6	108.150
H5	C3	H6	107.967	H7	C2	H8	105.464
H9	C1	H10	117.854

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

using model chemistry: QCISD(T)/daug-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: QCISD(T)/daug-cc-pVDZ

States and conformations

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