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	hartrees
Energy at 0K	-118.521209
Energy at 298.15K
HF Energy	-118.521209
Nuclear repulsion energy	75.947378

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3233	3233	13.90
2	A	3135	3135	15.40
3	A	3089	3089	30.57
4	A	3084	3084	35.13
5	A	3026	3026	28.15
6	A	3000	3000	20.94
7	A	2921	2921	30.36
8	A	1504	1504	4.01
9	A	1497	1497	6.50
10	A	1468	1468	2.47
11	A	1465	1465	1.85
12	A	1410	1410	1.90
13	A	1363	1363	2.78
14	A	1268	1268	0.11
15	A	1172	1172	0.17
16	A	1082	1082	0.21
17	A	1052	1052	1.06
18	A	924	924	1.24
19	A	878	878	0.14
20	A	757	757	0.87
21	A	494	494	49.84
22	A	374	374	1.96
23	A	240	240	0.03
24	A	93	93	0.42

Atom	x (Å)	y (Å)	z (Å)
C1	1.302	-0.294	-0.025
C2	0.081	0.551	0.044
C3	-1.226	-0.241	-0.032
H4	-2.092	0.419	0.022
H5	-1.289	-0.801	-0.966
H6	-1.297	-0.956	0.789
H7	0.087	1.137	0.977
H8	0.108	1.302	-0.753
H9	2.265	0.138	-0.256
H10	1.274	-1.334	0.269

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4854	2.5278	3.4676	2.8024	2.8032	2.1274	2.1212	1.0807	1.0815
C2	1.4854		1.5303	2.1771	2.1739	2.1745	1.1016	1.0954	2.2422	2.2415
C3	2.5278	1.5303		1.0905	1.0909	1.0915	2.1537	2.1636	3.5184	2.7445
H4	3.4676	2.1771	1.0905		1.7639	1.7639	2.4838	2.4939	4.3744	3.8028
H5	2.8024	2.1739	1.0909	1.7639		1.7625	3.0695	2.5342	3.7441	2.8945
H6	2.8032	2.1745	1.0915	1.7639	1.7625		2.5160	3.0749	3.8706	2.6505
H7	2.1274	1.1016	2.1537	2.4838	3.0695	2.5160		1.7375	2.6946	2.8308
H8	2.1212	1.0954	2.1636	2.4939	2.5342	3.0749	1.7375		2.5004	3.0580
H9	1.0807	2.2422	3.5184	4.3744	3.7441	3.8706	2.6946	2.5004		1.8509
H10	1.0815	2.2415	2.7445	3.8028	2.8945	2.6505	2.8308	3.0580	1.8509

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.897	C1	C2	H7	109.750
C1	C2	H8	109.629	C2	C1	H9	120.985
C2	C1	H10	120.869	C2	C3	H4	111.233
C2	C3	H5	110.957	C2	C3	H6	110.967
C3	C2	H7	108.736	C3	C2	H8	109.875
H4	C3	H5	107.924	H4	C3	H6	107.882
H5	C3	H6	107.728	H7	C2	H8	104.532
H9	C1	H10	117.743

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

using model chemistry: B3LYP/daug-cc-pVTZ

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	-1.830
2	C	0.366
3	C	-0.819
4	H	0.309
5	H	0.284
6	H	0.249
7	H	0.181
8	H	0.336
9	H	0.370
10	H	0.555

	x	y	z	Total
	-0.217	0.256	0.106	0.352
CHELPG
AIM
ESP

	x	y	z
x	6.818	-0.132	-0.046
y	-0.132	6.011	0.070
z	-0.046	0.070	5.553

<r²>	59.573
(<r²>)^1/2	7.718

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

using model chemistry: B3LYP/daug-cc-pVTZ

States and conformations

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