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	hartrees
Energy at 0K	-118.124298
Energy at 298.15K
HF Energy	-117.645349
Nuclear repulsion energy	75.385872

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3297	3297	13.39
2	A	3187	3187	14.76
3	A	3148	3148	31.45
4	A	3141	3141	36.59
5	A	3077	3077	18.69
6	A	3063	3063	24.84
7	A	3011	3011	30.96
8	A	1503	1503	2.51
9	A	1495	1495	5.64
10	A	1482	1482	0.91
11	A	1472	1472	1.73
12	A	1411	1411	1.91
13	A	1363	1363	3.06
14	A	1274	1274	0.16
15	A	1179	1179	0.27
16	A	1105	1105	0.12
17	A	1055	1055	1.01
18	A	925	925	0.76
19	A	894	894	0.09
20	A	759	759	0.50
21	A	464	464	46.97
22	A	370	370	2.80
23	A	253	253	0.03
24	A	107	107	0.65

Atom	x (Å)	y (Å)	z (Å)
C1	1.306	-0.298	-0.030
C2	0.077	0.564	0.046
C3	-1.227	-0.247	-0.033
H4	-2.109	0.410	0.025
H5	-1.281	-0.810	-0.978
H6	-1.286	-0.971	0.796
H7	0.084	1.146	0.989
H8	0.101	1.314	-0.764
H9	2.283	0.136	-0.249
H10	1.272	-1.343	0.284

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.5036	2.5341	3.4881	2.8027	2.8033	2.1489	2.1423	1.0912	1.0922
C2	1.5036		1.5377	2.1910	2.1860	2.1858	1.1085	1.1039	2.2671	2.2635
C3	2.5341	1.5377		1.1008	1.1014	1.1020	2.1686	2.1766	3.5380	2.7470
H4	3.4881	2.1910	1.1008		1.7828	1.7822	2.5057	2.5150	4.4092	3.8167
H5	2.8027	2.1860	1.1014	1.7828		1.7816	3.0914	2.5431	3.7590	2.8971
H6	2.8033	2.1858	1.1020	1.7822	1.7816		2.5286	3.0954	3.8809	2.6354
H7	2.1489	1.1085	2.1686	2.5057	3.0914	2.5286		1.7616	2.7189	2.8467
H8	2.1423	1.1039	2.1766	2.5150	2.5431	3.0954	1.7616		2.5328	3.0871
H9	1.0912	2.2671	3.5380	4.4092	3.7590	3.8809	2.7189	2.5328		1.8697
H10	1.0922	2.2635	2.7470	3.8167	2.8971	2.6354	2.8467	3.0871	1.8697

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.857	C1	C2	H7	109.776
C1	C2	H8	109.531	C2	C1	H9	120.965
C2	C1	H10	120.552	C2	C3	H4	111.197
C2	C3	H5	110.770	C2	C3	H6	110.718
C3	C2	H7	108.997	C3	C2	H8	109.878
H4	C3	H5	108.104	H4	C3	H6	108.011
H5	C3	H6	107.916	H7	C2	H8	105.541
H9	C1	H10	117.817

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

using model chemistry: MP3=FULL/aug-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: MP3=FULL/aug-cc-pVDZ

States and conformations

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