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	hartrees
Energy at 0K	-118.330014
Energy at 298.15K
HF Energy	-118.330014
Nuclear repulsion energy	75.694230

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3170	3170	12.96
2	A	3070	3070	16.09
3	A	3036	3036	25.96
4	A	3030	3030	29.40
5	A	2963	2963	27.44
6	A	2930	2930	18.92
7	A	2852	2852	27.01
8	A	1453	1453	4.34
9	A	1445	1445	7.73
10	A	1415	1415	2.95
11	A	1406	1406	3.86
12	A	1354	1354	2.76
13	A	1308	1308	2.15
14	A	1216	1216	0.08
15	A	1133	1133	0.12
16	A	1073	1073	0.39
17	A	1007	1007	0.96
18	A	897	897	1.81
19	A	863	863	0.18
20	A	728	728	0.94
21	A	484	484	52.30
22	A	362	362	1.75
23	A	233	233	0.04
24	A	78	78	0.72

Atom	x (Å)	y (Å)	z (Å)
C1	1.302	-0.295	-0.023
C2	0.083	0.551	0.040
C3	-1.227	-0.240	-0.029
H4	-2.100	0.424	0.020
H5	-1.291	-0.812	-0.966
H6	-1.299	-0.955	0.803
H7	0.089	1.153	0.974
H8	0.111	1.306	-0.766
H9	2.279	0.141	-0.231
H10	1.264	-1.351	0.244

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4848	2.5292	3.4775	2.8069	2.8080	2.1353	2.1289	1.0895	1.0903
C2	1.4848		1.5317	2.1871	2.1810	2.1820	1.1113	1.1049	2.2499	2.2483
C3	2.5292	1.5317		1.0985	1.0991	1.0996	2.1631	2.1738	3.5318	2.7414
H4	3.4775	2.1871	1.0985		1.7765	1.7764	2.4970	2.5079	4.3954	3.8109
H5	2.8069	2.1810	1.0991	1.7765		1.7747	3.0868	2.5485	3.7671	2.8785
H6	2.8080	2.1820	1.0996	1.7764	1.7747		2.5296	3.0929	3.8823	2.6538
H7	2.1353	1.1113	2.1631	2.4970	3.0868	2.5296		1.7470	2.6960	2.8603
H8	2.1289	1.1049	2.1738	2.5079	2.5485	3.0929	1.7470		2.5183	3.0679
H9	1.0895	2.2499	3.5318	4.3954	3.7671	3.8823	2.6960	2.5183		1.8655
H10	1.0903	2.2483	2.7414	3.8109	2.8785	2.6538	2.8603	3.0679	1.8655

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.946	C1	C2	H7	109.843
C1	C2	H8	109.710	C2	C1	H9	121.088
C2	C1	H10	120.879	C2	C3	H4	111.450
C2	C3	H5	110.929	C2	C3	H6	110.971
C3	C2	H7	108.813	C3	C2	H8	110.010
H4	C3	H5	107.871	H4	C3	H6	107.822
H5	C3	H6	107.637	H7	C2	H8	104.050
H9	C1	H10	117.696

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

using model chemistry: PBEPBEultrafine/6-311+G(3df,2p)

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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Number	Element	Mulliken
1	C	-0.421
2	C	-0.044
3	C	-0.418
4	H	0.113
5	H	0.135
6	H	0.132
7	H	0.124
8	H	0.118
9	H	0.130
10	H	0.132

	x	y	z	Total
	-0.254	0.288	0.105	0.398
CHELPG
AIM
ESP

	x	y	z
x	6.967	-0.168	-0.039
y	-0.168	6.059	0.090
z	-0.039	0.090	5.637

<r²>	59.829
(<r²>)^1/2	7.735

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

using model chemistry: PBEPBEultrafine/6-311+G(3df,2p)

States and conformations

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