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	hartrees
Energy at 0K	-118.311672
Energy at 298.15K
HF Energy	-118.311672
Nuclear repulsion energy	75.384842

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3169	3136	22.81
2	A	3070	3038	20.71
3	A	3045	3014	44.95
4	A	3035	3004	41.23
5	A	2985	2954	16.27
6	A	2964	2933	38.95
7	A	2948	2917	34.11
8	A	1475	1459	5.87
9	A	1462	1447	8.08
10	A	1451	1436	1.25
11	A	1428	1413	1.68
12	A	1359	1345	1.30
13	A	1284	1271	0.56
14	A	1282	1268	0.58
15	A	1161	1149	0.21
16	A	1081	1070	0.64
17	A	1005	994	2.34
18	A	882	873	1.28
19	A	874	865	0.48
20	A	731	723	3.41
21	A	517	511	52.67
22	A	326	323	9.26
23	A	243	240	0.00
24	A	50	49	0.41

Atom	x (Å)	y (Å)	z (Å)
C1	1.320	-0.240	0.000
C2	0.072	0.573	0.000
C3	-1.217	-0.285	-0.000
H4	-2.115	0.353	-0.000
H5	-1.261	-0.934	-0.888
H6	-1.261	-0.934	0.889
H7	0.050	1.234	0.885
H8	0.050	1.234	-0.885
H9	1.744	-0.619	-0.933
H10	1.744	-0.619	0.933

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4896	2.5374	3.4863	2.8161	2.8161	2.1377	2.1377	1.0925	1.0925
C2	1.4896		1.5485	2.1981	2.1990	2.1990	1.1048	1.1048	2.2557	2.2557
C3	2.5374	1.5485		1.1024	1.1009	1.1009	2.1673	2.1673	3.1225	3.1224
H4	3.4863	2.1981	1.1024		1.7827	1.7827	2.4993	2.4993	4.0880	4.0880
H5	2.8161	2.1990	1.1009	1.7827		1.7770	3.0925	2.5337	3.0214	3.5275
H6	2.8161	2.1990	1.1009	1.7827	1.7770		2.5337	3.0925	3.5276	3.0215
H7	2.1377	1.1048	2.1673	2.4993	3.0925	2.5337		1.7691	3.0999	2.5119
H8	2.1377	1.1048	2.1673	2.4993	2.5337	3.0925	1.7691		2.5119	3.0999
H9	1.0925	2.2557	3.1225	4.0880	3.0214	3.5276	3.0999	2.5119		1.8651
H10	1.0925	2.2557	3.1224	4.0880	3.5275	3.0215	2.5119	3.0999	1.8651

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.263	C1	C2	H7	110.086
C1	C2	H8	110.086	C2	C1	H9	120.987
C2	C1	H10	120.987	C2	C3	H4	110.914
C2	C3	H5	111.070	C2	C3	H6	111.070
C3	C2	H7	108.384	C3	C2	H8	108.384
H4	C3	H5	108.015	H4	C3	H6	108.015
H5	C3	H6	107.615	H7	C2	H8	106.383
H9	C1	H10	117.215

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

using model chemistry: PBEPBE/6-311G*

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	-0.407
2	C	-0.454
3	C	-0.626
4	H	0.212
5	H	0.214
6	H	0.214
7	H	0.217
8	H	0.217
9	H	0.207
10	H	0.207

	x	y	z	Total
	-0.261	0.026	0.000	0.262
CHELPG
AIM
ESP

	x	y	z
x	6.178	-0.344	0.000
y	-0.344	4.907	0.000
z	0.000	0.000	5.019

<r²>	59.845
(<r²>)^1/2	7.736

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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