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	hartrees
Energy at 0K	-118.124737
Energy at 298.15K
HF Energy	-117.645486
Nuclear repulsion energy	75.263845

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3254	3254	15.65
2	A	3145	3145	16.50
3	A	3112	3112	34.54
4	A	3106	3106	39.53
5	A	3039	3039	20.14
6	A	3030	3030	27.00
7	A	2968	2968	32.80
8	A	1496	1496	2.59
9	A	1490	1490	5.15
10	A	1473	1473	0.63
11	A	1461	1461	1.55
12	A	1406	1406	1.50
13	A	1357	1357	3.05
14	A	1267	1267	0.13
15	A	1172	1172	0.29
16	A	1098	1098	0.10
17	A	1050	1050	0.97
18	A	919	919	0.69
19	A	888	888	0.07
20	A	752	752	0.50
21	A	464	464	44.88
22	A	368	368	2.62
23	A	249	249	0.02
24	A	102	102	0.47

Atom	x (Å)	y (Å)	z (Å)
C1	1.308	-0.297	-0.030
C2	0.076	0.564	0.047
C3	-1.229	-0.248	-0.034
H4	-2.112	0.411	0.025
H5	-1.282	-0.809	-0.983
H6	-1.288	-0.975	0.795
H7	0.081	1.145	0.995
H8	0.102	1.319	-0.761
H9	2.285	0.136	-0.263
H10	1.277	-1.343	0.293

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.5054	2.5377	3.4933	2.8070	2.8074	2.1533	2.1458	1.0936	1.0948
C2	1.5054		1.5394	2.1939	2.1889	2.1887	1.1115	1.1065	2.2712	2.2671
C3	2.5377	1.5394		1.1032	1.1036	1.1041	2.1714	2.1808	3.5422	2.7541
H4	3.4933	2.1939	1.1032		1.7865	1.7863	2.5081	2.5191	4.4151	3.8251
H5	2.8070	2.1889	1.1036	1.7865		1.7854	3.0963	2.5481	3.7596	2.9089
H6	2.8074	2.1887	1.1041	1.7863	1.7854		2.5318	3.1012	3.8886	2.6395
H7	2.1533	1.1115	2.1714	2.5081	3.0963	2.5318		1.7650	2.7309	2.8483
H8	2.1458	1.1065	2.1808	2.5191	2.5481	3.1012	1.7650		2.5329	3.0952
H9	1.0936	2.2712	3.5422	4.4151	3.7596	3.8886	2.7309	2.5329		1.8741
H10	1.0948	2.2671	2.7541	3.8251	2.9089	2.6395	2.8483	3.0952	1.8741

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.902	C1	C2	H7	109.822
C1	C2	H8	109.530	C2	C1	H9	121.003
C2	C1	H10	120.538	C2	C3	H4	111.168
C2	C3	H5	110.749	C2	C3	H6	110.703
C3	C2	H7	108.924	C3	C2	H8	109.942
H4	C3	H5	108.109	H4	C3	H6	108.047
H5	C3	H6	107.942	H7	C2	H8	105.451
H9	C1	H10	117.825

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

using model chemistry: QCISD/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/daug-cc-pVDZ

States and conformations

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