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	hartrees
Energy at 0K	-118.297666
Energy at 298.15K
HF Energy	-118.297666
Nuclear repulsion energy	75.506184

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3190	3157	13.73
2	A	3086	3054	15.38
3	A	3058	3027	23.93
4	A	3052	3020	29.47
5	A	2976	2945	25.81
6	A	2954	2924	20.39
7	A	2864	2834	30.59
8	A	1456	1441	2.73
9	A	1447	1432	4.87
10	A	1414	1399	0.91
11	A	1410	1395	2.16
12	A	1354	1340	1.20
13	A	1309	1296	3.42
14	A	1221	1208	0.23
15	A	1137	1125	0.23
16	A	1077	1066	0.28
17	A	1010	1000	1.07
18	A	897	888	1.81
19	A	866	857	0.20
20	A	728	720	1.28
21	A	459	454	38.40
22	A	355	351	2.26
23	A	240	238	0.02
24	A	108	107	0.27

Atom	x (Å)	y (Å)	z (Å)
C1	1.304	-0.296	-0.029
C2	0.083	0.554	0.047
C3	-1.228	-0.242	-0.034
H4	-2.107	0.420	0.025
H5	-1.289	-0.804	-0.981
H6	-1.298	-0.971	0.790
H7	0.083	1.143	0.992
H8	0.108	1.321	-0.751
H9	2.277	0.136	-0.269
H10	1.277	-1.339	0.294

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4893	2.5324	3.4849	2.8082	2.8101	2.1456	2.1364	1.0919	1.0929
C2	1.4893		1.5356	2.1934	2.1863	2.1873	1.1145	1.1075	2.2564	2.2520
C3	2.5324	1.5356		1.1016	1.1021	1.1028	2.1666	2.1782	3.5338	2.7545
H4	3.4849	2.1934	1.1016		1.7826	1.7817	2.5009	2.5141	4.4030	3.8231
H5	2.8082	2.1863	1.1021	1.7826		1.7787	3.0932	2.5538	3.7563	2.9147
H6	2.8101	2.1873	1.1028	1.7817	1.7787		2.5339	3.0999	3.8901	2.6482
H7	2.1456	1.1145	2.1666	2.5009	3.0932	2.5339		1.7527	2.7242	2.8421
H8	2.1364	1.1075	2.1782	2.5141	2.5538	3.0999	1.7527		2.5183	3.0881
H9	1.0919	2.2564	3.5338	4.4030	3.7563	3.8901	2.7242	2.5183		1.8695
H10	1.0929	2.2520	2.7545	3.8231	2.9147	2.6482	2.8421	3.0881	1.8695

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.677	C1	C2	H7	110.156
C1	C2	H8	109.844	C2	C1	H9	121.126
C2	C1	H10	120.635	C2	C3	H4	111.484
C2	C3	H5	110.896	C2	C3	H6	110.928
C3	C2	H7	108.637	C3	C2	H8	109.939
H4	C3	H5	107.977	H4	C3	H6	107.844
H5	C3	H6	107.551	H7	C2	H8	104.153
H9	C1	H10	117.667

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

using model chemistry: PBEPBEultrafine/6-31G(2df,p)

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	-0.285
2	C	-0.178
3	C	-0.401
4	H	0.123
5	H	0.131
6	H	0.128
7	H	0.122
8	H	0.118
9	H	0.120
10	H	0.121

	x	y	z	Total
	-0.174	0.207	0.104	0.289
CHELPG
AIM
ESP

	x	y	z
x	5.798	-0.157	-0.145
y	-0.157	5.083	-0.114
z	-0.145	-0.114	4.213

<r²>	59.509
(<r²>)^1/2	7.714

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

using model chemistry: PBEPBEultrafine/6-31G(2df,p)

States and conformations

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