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	hartrees
Energy at 0K	-117.047494
Energy at 298.15K
HF Energy	-117.047494
Nuclear repulsion energy	74.744810

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3550	3168	1.59
2	A	3483	3108	2.60
3	A	3480	3106	2.54
4	A	3398	3032	2.47
5	A	3381	3017	1.66
6	A	3312	2955	3.00
7	A	3276	2924	3.24
8	A	1695	1513	3.15
9	A	1689	1507	3.07
10	A	1661	1483	0.51
11	A	1598	1426	3.33
12	A	1573	1403	0.50
13	A	1489	1329	4.03
14	A	1385	1236	0.19
15	A	1268	1132	0.84
16	A	1162	1037	0.40
17	A	1150	1027	0.88
18	A	995	888	2.85
19	A	951	849	0.47
20	A	817	729	3.28
21	A	441	394	14.74
22	A	368	329	6.38
23	A	234	209	0.14
24	A	133	119	0.47

Atom	x (Å)	y (Å)	z (Å)
C1	1.321	-0.304	-0.054
C2	0.078	0.566	0.067
C3	-1.245	-0.253	-0.046
H4	-2.118	0.409	0.065
H5	-1.310	-0.754	-1.023
H6	-1.292	-1.022	0.740
H7	0.077	1.100	1.041
H8	0.094	1.347	-0.715
H9	2.276	0.144	-0.353
H10	1.352	-1.280	0.444

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.5218	2.5669	3.5144	2.8401	2.8235	2.1722	2.1601	1.0962	1.0963
C2	1.5218		1.5603	2.2021	2.2044	2.2025	1.1111	1.1053	2.2767	2.2740
C3	2.5669	1.5603		1.1009	1.1005	1.1008	2.1821	2.1915	3.5566	2.8355
H4	3.5144	2.2021	1.1009		1.7856	1.7854	2.5005	2.5268	4.4216	3.8778
H5	2.8401	2.2044	1.1005	1.7856		1.7840	3.1026	2.5463	3.7571	3.0850
H6	2.8235	2.2025	1.1008	1.7854	1.7840		2.5433	3.1067	3.9090	2.6723
H7	2.1722	1.1111	2.1821	2.5005	3.1026	2.5433		1.7734	2.7733	2.7651
H8	2.1601	1.1053	2.1915	2.5268	2.5463	3.1067	1.7734		2.5168	3.1343
H9	1.0962	2.2767	3.5566	4.4216	3.7571	3.9090	2.7733	2.5168		1.8755
H10	1.0963	2.2740	2.8355	3.8778	3.0850	2.6723	2.7651	3.1343	1.8755

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.772	C1	C2	H7	110.204
C1	C2	H8	109.595	C2	C1	H9	119.952
C2	C1	H10	119.707	C2	C3	H4	110.489
C2	C3	H5	110.689	C2	C3	H6	110.528
C3	C2	H7	108.361	C3	C2	H8	109.410
H4	C3	H5	108.410	H4	C3	H6	108.373
H5	C3	H6	108.273	H7	C2	H8	106.285
H9	C1	H10	117.614

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

using model chemistry: B3LYP/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	-0.131
2	C	-0.139
3	C	-0.216
4	H	0.072
5	H	0.073
6	H	0.072
7	H	0.073
8	H	0.073
9	H	0.061
10	H	0.061

	x	y	z	Total
	-0.094	0.141	0.141	0.221
CHELPG
AIM
ESP

	x	y	z
x	2.720	-0.083	-0.126
y	-0.083	2.391	-0.151
z	-0.126	-0.151	1.973

<r²>	59.674
(<r²>)^1/2	7.725

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

using model chemistry: B3LYP/STO-3G

States and conformations

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