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	hartrees
Energy at 0K	-118.001167
Energy at 298.15K
HF Energy	-117.631480
Nuclear repulsion energy	75.906912

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3345	3097	18.22
2	A	3245	3004	14.72
3	A	3210	2972	33.87
4	A	3205	2967	41.13
5	A	3140	2907	21.94
6	A	3131	2899	25.38
7	A	3067	2839	36.22
8	A	1587	1469	3.50
9	A	1580	1463	5.45
10	A	1566	1450	0.72
11	A	1543	1429	0.83
12	A	1497	1386	2.32
13	A	1438	1331	2.15
14	A	1341	1241	0.23
15	A	1236	1144	0.61
16	A	1137	1052	0.05
17	A	1115	1033	1.23
18	A	964	892	1.37
19	A	927	859	0.13
20	A	794	736	0.89
21	A	473	438	41.49
22	A	381	353	5.39
23	A	264	244	0.12
24	A	144	133	0.58

Atom	x (Å)	y (Å)	z (Å)
C1	1.299	-0.295	-0.040
C2	0.075	0.558	0.058
C3	-1.220	-0.247	-0.040
H4	-2.095	0.403	0.035
H5	-1.275	-0.780	-0.991
H6	-1.281	-0.986	0.762
H7	0.079	1.114	1.006
H8	0.097	1.319	-0.728
H9	2.254	0.132	-0.315
H10	1.301	-1.297	0.370

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4945	2.5196	3.4650	2.7859	2.7883	2.1373	2.1266	1.0815	1.0825
C2	1.4945		1.5283	2.1755	2.1707	2.1719	1.0995	1.0943	2.2506	2.2445
C3	2.5196	1.5283		1.0915	1.0914	1.0922	2.1529	2.1589	3.5054	2.7616
H4	3.4650	2.1755	1.0915		1.7670	1.7659	2.4848	2.4949	4.3706	3.8115
H5	2.7859	2.1707	1.0914	1.7670		1.7647	3.0673	2.5216	3.7064	2.9583
H6	2.7883	2.1719	1.0922	1.7659	1.7647		2.5136	3.0709	3.8602	2.6295
H7	2.1373	1.0995	2.1529	2.4848	3.0673	2.5136		1.7459	2.7275	2.7764
H8	2.1266	1.0943	2.1589	2.4949	2.5216	3.0709	1.7459		2.4961	3.0818
H9	1.0815	2.2506	3.5054	4.3706	3.7064	3.8602	2.7275	2.4961		1.8490
H10	1.0825	2.2445	2.7616	3.8115	2.9583	2.6295	2.7764	3.0818	1.8490

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.923	C1	C2	H7	110.031
C1	C2	H8	109.497	C2	C1	H9	120.939
C2	C1	H10	120.303	C2	C3	H4	111.189
C2	C3	H5	110.807	C2	C3	H6	110.855
C3	C2	H7	108.936	C3	C2	H8	109.711
H4	C3	H5	108.091	H4	C3	H6	107.934
H5	C3	H6	107.830	H7	C2	H8	105.471
H9	C1	H10	117.397

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

using model chemistry: CISD/6-31G*

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: CISD/6-31G*

States and conformations

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