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	hartrees
Energy at 0K	-116.920069
Energy at 298.15K
HF Energy	-116.920069
Nuclear repulsion energy	75.155540

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3602	3181	0.86
2	A	3536	3123	1.46
3	A	3534	3121	1.56
4	A	3450	3047	1.62
5	A	3431	3030	1.15
6	A	3360	2967	2.39
7	A	3331	2941	2.46
8	A	1707	1508	3.80
9	A	1699	1501	3.57
10	A	1673	1478	0.73
11	A	1610	1422	2.63
12	A	1587	1401	0.25
13	A	1508	1332	3.30
14	A	1399	1236	0.22
15	A	1283	1133	0.86
16	A	1190	1051	0.07
17	A	1168	1031	1.23
18	A	1009	891	3.26
19	A	971	858	0.49
20	A	826	730	3.78
21	A	458	404	16.22
22	A	377	333	4.65
23	A	239	211	0.11
24	A	143	127	0.45

Atom	x (Å)	y (Å)	z (Å)
C1	1.311	-0.303	-0.057
C2	0.077	0.563	0.064
C3	-1.236	-0.250	-0.043
H4	-2.108	0.410	0.049
H5	-1.295	-0.767	-1.009
H6	-1.288	-1.005	0.753
H7	0.080	1.102	1.031
H8	0.093	1.338	-0.720
H9	2.272	0.152	-0.313
H10	1.331	-1.285	0.424

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.5126	2.5478	3.4943	2.8130	2.8113	2.1622	2.1491	1.0934	1.0934
C2	1.5126		1.5480	2.1901	2.1912	2.1898	1.1077	1.1025	2.2642	2.2619
C3	2.5478	1.5480		1.0978	1.0976	1.0978	2.1709	2.1788	3.5408	2.8066
H4	3.4943	2.1901	1.0978		1.7799	1.7806	2.4956	2.5088	4.4018	3.8522
H5	2.8130	2.1912	1.0976	1.7799		1.7785	3.0897	2.5378	3.7480	3.0359
H6	2.8113	2.1898	1.0978	1.7806	1.7785		2.5268	3.0927	3.8917	2.6541
H7	2.1622	1.1077	2.1709	2.4956	3.0897	2.5268		1.7673	2.7410	2.7622
H8	2.1491	1.1025	2.1788	2.5088	2.5378	3.0927	1.7673		2.5138	3.1182
H9	1.0934	2.2642	3.5408	4.4018	3.7480	3.8917	2.7410	2.5138		1.8694
H10	1.0934	2.2619	2.8066	3.8522	3.0359	2.6541	2.7622	3.1182	1.8694

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.696	C1	C2	H7	110.253
C1	C2	H8	109.536	C2	C1	H9	119.787
C2	C1	H10	119.575	C2	C3	H4	110.584
C2	C3	H5	110.684	C2	C3	H6	110.560
C3	C2	H7	108.527	C3	C2	H8	109.429
H4	C3	H5	108.334	H4	C3	H6	108.385
H5	C3	H6	108.209	H7	C2	H8	106.185
H9	C1	H10	117.485

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

using model chemistry: HSEh1PBE/STO-3G

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	-0.138
2	C	-0.150
3	C	-0.230
4	H	0.077
5	H	0.078
6	H	0.077
7	H	0.078
8	H	0.078
9	H	0.066
10	H	0.065

	x	y	z	Total
	-0.092	0.141	0.150	0.225
CHELPG
AIM
ESP

	x	y	z
x	2.619	-0.074	-0.111
y	-0.074	2.339	-0.142
z	-0.111	-0.142	1.918

<r²>	59.050
(<r²>)^1/2	7.684

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

using model chemistry: HSEh1PBE/STO-3G

States and conformations

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