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	hartrees
Energy at 0K	-117.034052
Energy at 298.15K
HF Energy	-117.034052
Nuclear repulsion energy	75.125842

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3601	3165	0.85
2	A	3535	3107	1.48
3	A	3533	3105	1.55
4	A	3451	3033	1.61
5	A	3430	3015	1.14
6	A	3359	2952	2.35
7	A	3331	2928	2.43
8	A	1709	1502	3.74
9	A	1701	1495	3.50
10	A	1675	1473	0.68
11	A	1611	1416	2.73
12	A	1588	1396	0.25
13	A	1509	1326	3.42
14	A	1401	1231	0.21
15	A	1283	1128	0.86
16	A	1188	1044	0.06
17	A	1168	1027	1.23
18	A	1008	886	3.19
19	A	970	853	0.48
20	A	826	726	3.74
21	A	458	402	15.87
22	A	377	331	4.63
23	A	240	211	0.11
24	A	142	125	0.46

Atom	x (Å)	y (Å)	z (Å)
C1	1.313	-0.303	-0.057
C2	0.077	0.562	0.064
C3	-1.237	-0.250	-0.043
H4	-2.108	0.409	0.065
H5	-1.304	-0.755	-1.016
H6	-1.283	-1.015	0.743
H7	0.080	1.099	1.033
H8	0.093	1.339	-0.718
H9	2.271	0.153	-0.319
H10	1.336	-1.282	0.428

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.5135	2.5505	3.4961	2.8230	2.8083	2.1620	2.1499	1.0932	1.0933
C2	1.5135		1.5490	2.1903	2.1925	2.1906	1.1074	1.1022	2.2647	2.2630
C3	2.5505	1.5490		1.0976	1.0974	1.0976	2.1710	2.1794	3.5423	2.8125
H4	3.4961	2.1903	1.0976		1.7799	1.7797	2.4898	2.5138	4.4034	3.8543
H5	2.8230	2.1925	1.0974	1.7799		1.7782	3.0898	2.5342	3.7536	3.0552
H6	2.8083	2.1906	1.0976	1.7797	1.7782		2.5316	3.0931	3.8892	2.6520
H7	2.1620	1.1074	2.1710	2.4898	3.0898	2.5316		1.7670	2.7432	2.7595
H8	2.1499	1.1022	2.1794	2.5138	2.5342	3.0931	1.7670		2.5125	3.1197
H9	1.0932	2.2647	3.5423	4.4034	3.7536	3.8892	2.7432	2.5125		1.8688
H10	1.0933	2.2630	2.8125	3.8543	3.0552	2.6520	2.7595	3.1197	1.8688

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.776	C1	C2	H7	110.191
C1	C2	H8	109.550	C2	C1	H9	119.771
C2	C1	H10	119.615	C2	C3	H4	110.547
C2	C3	H5	110.733	C2	C3	H6	110.567
C3	C2	H7	108.482	C3	C2	H8	109.423
H4	C3	H5	108.363	H4	C3	H6	108.329
H5	C3	H6	108.216	H7	C2	H8	106.200
H9	C1	H10	117.456

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

using model chemistry: mPW1PW91/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	-0.137
2	C	-0.149
3	C	-0.229
4	H	0.077
5	H	0.078
6	H	0.076
7	H	0.077
8	H	0.078
9	H	0.065
10	H	0.065

	x	y	z	Total
	-0.091	0.141	0.149	0.224
CHELPG
AIM
ESP

	x	y	z
x	2.627	-0.073	-0.113
y	-0.073	2.342	-0.144
z	-0.113	-0.144	1.925

<r²>	59.117
(<r²>)^1/2	7.689

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

using model chemistry: mPW1PW91/STO-3G

States and conformations

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