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	hartrees
Energy at 0K	-117.829010
Energy at 298.15K
HF Energy	-117.829010
Nuclear repulsion energy	75.447191

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3255	3140	17.54
2	A	3150	3039	15.05
3	A	3121	3011	28.85
4	A	3113	3004	35.22
5	A	3053	2946	21.56
6	A	3050	2943	16.28
7	A	2952	2848	27.87
8	A	1570	1515	4.98
9	A	1565	1510	6.81
10	A	1535	1481	3.60
11	A	1501	1448	0.76
12	A	1455	1404	3.74
13	A	1384	1335	0.95
14	A	1314	1268	0.54
15	A	1202	1159	0.91
16	A	1094	1056	1.19
17	A	1056	1019	0.51
18	A	947	913	3.05
19	A	878	847	0.31
20	A	772	745	3.38
21	A	475	458	51.06
22	A	378	365	6.19
23	A	247	238	0.17
24	A	103	99	0.53

Atom	x (Å)	y (Å)	z (Å)
C1	1.305	-0.295	-0.032
C2	0.081	0.566	0.066
C3	-1.230	-0.252	-0.048
H4	-2.106	0.402	0.027
H5	-1.269	-0.776	-1.008
H6	-1.286	-0.998	0.753
H7	0.070	1.107	1.030
H8	0.103	1.337	-0.715
H9	2.239	0.098	-0.418
H10	1.312	-1.283	0.418

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4992	2.5361	3.4821	2.7945	2.7975	2.1492	2.1391	1.0843	1.0855
C2	1.4992		1.5500	2.1937	2.1856	2.1880	1.1058	1.0980	2.2597	2.2482
C3	2.5361	1.5500		1.0954	1.0948	1.0961	2.1680	2.1791	3.5065	2.7828
H4	3.4821	2.1937	1.0954		1.7782	1.7777	2.4973	2.5106	4.3779	3.8307
H5	2.7945	2.1856	1.0948	1.7782		1.7755	3.0811	2.5366	3.6626	2.9918
H6	2.7975	2.1880	1.0961	1.7777	1.7755		2.5194	3.0884	3.8730	2.6352
H7	2.1492	1.1058	2.1680	2.4973	3.0811	2.5194		1.7601	2.7960	2.7619
H8	2.1391	1.0980	2.1791	2.5106	2.5366	3.0884	1.7601		2.4867	3.1000
H9	1.0843	2.2597	3.5065	4.3779	3.6626	3.8730	2.7960	2.4867		1.8618
H10	1.0855	2.2482	2.7828	3.8307	2.9918	2.6352	2.7619	3.1000	1.8618

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.546	C1	C2	H7	110.271
C1	C2	H8	109.940	C2	C1	H9	121.179
C2	C1	H10	120.024	C2	C3	H4	110.872
C2	C3	H5	110.268	C2	C3	H6	110.388
C3	C2	H7	108.276	C3	C2	H8	109.579
H4	C3	H5	108.552	H4	C3	H6	108.420
H5	C3	H6	108.267	H7	C2	H8	106.007
H9	C1	H10	118.205

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

using model chemistry: B3LYP/3-21G

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	-0.336
2	C	-0.439
3	C	-0.545
4	H	0.186
5	H	0.194
6	H	0.187
7	H	0.202
8	H	0.197
9	H	0.179
10	H	0.177

	x	y	z	Total
	-0.117	0.159	0.109	0.225
CHELPG
AIM
ESP	-0.116	0.134	0.118	0.213

	x	y	z
x	5.004	-0.180	-0.236
y	-0.180	4.405	-0.228
z	-0.236	-0.228	3.687

<r²>	59.602
(<r²>)^1/2	7.720

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

using model chemistry: B3LYP/3-21G

States and conformations

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