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	hartrees
Energy at 0K	-118.455629
Energy at 298.15K
HF Energy	-118.455629
Nuclear repulsion energy	75.244969

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3267	3141	32.60
2	A	3146	3024	26.47
3	A	3131	3010	52.29
4	A	3126	3005	58.31
5	A	3043	2925	30.08
6	A	3037	2919	36.66
7	A	2963	2848	45.27
8	A	1527	1468	7.75
9	A	1520	1461	10.79
10	A	1499	1441	7.64
11	A	1469	1412	2.78
12	A	1430	1375	9.25
13	A	1369	1316	0.91
14	A	1270	1221	0.52
15	A	1179	1133	0.91
16	A	1106	1063	0.60
17	A	1063	1021	2.09
18	A	931	895	4.90
19	A	884	850	0.83
20	A	768	738	3.70
21	A	512	492	91.20
22	A	373	359	2.92
23	A	234	225	0.04
24	A	82	78	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	1.315	-0.295	-0.021
C2	0.079	0.562	0.048
C3	-1.236	-0.248	-0.035
H4	-2.111	0.413	0.018
H5	-1.289	-0.807	-0.978
H6	-1.303	-0.969	0.790
H7	0.077	1.145	0.989
H8	0.105	1.314	-0.756
H9	2.280	0.129	-0.297
H10	1.287	-1.340	0.286

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.5060	2.5517	3.4991	2.8216	2.8228	2.1516	2.1437	1.0889	1.0892
C2	1.5060		1.5464	2.1953	2.1908	2.1920	1.1074	1.1016	2.2688	2.2654
C3	2.5517	1.5464		1.0979	1.0974	1.0983	2.1711	2.1812	3.5451	2.7678
H4	3.4991	2.1953	1.0979		1.7769	1.7772	2.5033	2.5148	4.4109	3.8328
H5	2.8216	2.1908	1.0974	1.7769		1.7753	3.0902	2.5486	3.7520	2.9187
H6	2.8228	2.1920	1.0983	1.7772	1.7753		2.5328	3.0964	3.9016	2.6644
H7	2.1516	1.1074	2.1711	2.5033	3.0902	2.5328		1.7539	2.7451	2.8518
H8	2.1437	1.1016	2.1812	2.5148	2.5486	3.0964	1.7539		2.5184	3.0867
H9	1.0889	2.2688	3.5451	4.4109	3.7520	3.9016	2.7451	2.5184		1.8664
H10	1.0892	2.2654	2.7678	3.8328	2.9187	2.6644	2.8518	3.0867	1.8664

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.425	C1	C2	H7	109.896
C1	C2	H8	109.616	C2	C1	H9	121.090
C2	C1	H10	120.759	C2	C3	H4	111.108
C2	C3	H5	110.782	C2	C3	H6	110.819
C3	C2	H7	108.672	C3	C2	H8	109.777
H4	C3	H5	108.074	H4	C3	H6	108.032
H5	C3	H6	107.900	H7	C2	H8	105.121
H9	C1	H10	117.945

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

using model chemistry: B3LYP/SDD

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	-0.442
2	C	-0.295
3	C	-0.622
4	H	0.196
5	H	0.202
6	H	0.194
7	H	0.191
8	H	0.189
9	H	0.195
10	H	0.191

	x	y	z	Total
	-0.227	0.234	0.105	0.343
CHELPG
AIM
ESP

	x	y	z
x	5.188	-0.187	-0.146
y	-0.187	4.569	-0.083
z	-0.146	-0.083	3.841

<r²>	59.940
(<r²>)^1/2	7.742

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

using model chemistry: B3LYP/SDD

States and conformations

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