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	hartrees
Energy at 0K	-118.455582
Energy at 298.15K
HF Energy	-118.455582
Nuclear repulsion energy	75.250007

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3267	3140	32.30
2	A	3145	3023	26.42
3	A	3131	3010	52.49
4	A	3126	3005	57.81
5	A	3043	2925	29.99
6	A	3037	2919	36.63
7	A	2963	2848	45.30
8	A	1527	1468	7.68
9	A	1520	1461	10.75
10	A	1500	1441	7.66
11	A	1469	1412	2.80
12	A	1430	1375	9.32
13	A	1369	1316	0.90
14	A	1271	1221	0.54
15	A	1179	1133	0.92
16	A	1106	1063	0.60
17	A	1063	1022	2.10
18	A	931	895	4.93
19	A	885	850	0.83
20	A	768	738	3.70
21	A	512	492	91.93
22	A	373	359	2.93
23	A	234	225	0.04
24	A	82	78	0.18

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	-0.808	-0.978
H6	-1.303	-0.969	0.790
H7	0.077	1.146	0.989
H8	0.105	1.314	-0.757
H9	2.280	0.129	-0.296
H10	1.287	-1.340	0.286

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.5059	2.5514	3.4988	2.8213	2.8225	2.1515	2.1436	1.0889	1.0891
C2	1.5059		1.5463	2.1952	2.1907	2.1918	1.1073	1.1016	2.2686	2.2653
C3	2.5514	1.5463		1.0979	1.0974	1.0983	2.1711	2.1811	3.5449	2.7672
H4	3.4988	2.1952	1.0979		1.7769	1.7772	2.5032	2.5147	4.4107	3.8323
H5	2.8213	2.1907	1.0974	1.7769		1.7753	3.0901	2.5484	3.7521	2.9177
H6	2.8225	2.1918	1.0983	1.7772	1.7753		2.5326	3.0963	3.9011	2.6641
H7	2.1515	1.1073	2.1711	2.5032	3.0901	2.5326		1.7539	2.7444	2.8521
H8	2.1436	1.1016	2.1811	2.5147	2.5484	3.0963	1.7539		2.5185	3.0863
H9	1.0889	2.2686	3.5449	4.4107	3.7521	3.9011	2.7444	2.5185		1.8664
H10	1.0891	2.2653	2.7672	3.8323	2.9177	2.6641	2.8521	3.0863	1.8664

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.420	C1	C2	H7	109.897
C1	C2	H8	109.616	C2	C1	H9	121.085
C2	C1	H10	120.761	C2	C3	H4	111.108
C2	C3	H5	110.778	C2	C3	H6	110.815
C3	C2	H7	108.675	C3	C2	H8	109.776
H4	C3	H5	108.076	H4	C3	H6	108.033
H5	C3	H6	107.905	H7	C2	H8	105.123
H9	C1	H10	117.947

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

using model chemistry: B3LYP/LANL2DZ

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	-0.446
2	C	-0.296
3	C	-0.625
4	H	0.198
5	H	0.203
6	H	0.195
7	H	0.192
8	H	0.191
9	H	0.196
10	H	0.192

	x	y	z	Total
	-0.227	0.234	0.105	0.342
CHELPG
AIM
ESP

	x	y	z
x	5.182	-0.187	-0.149
y	-0.187	4.567	-0.086
z	-0.149	-0.086	3.830

<r²>	59.928
(<r²>)^1/2	7.741

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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