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	hartrees
Energy at 0K	-118.315637
Energy at 298.15K
HF Energy	-118.315637
Nuclear repulsion energy	75.889368

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3289	3135	16.31
2	A	3187	3038	15.81
3	A	3154	3006	27.76
4	A	3148	3000	35.10
5	A	3071	2927	30.22
6	A	3068	2924	17.27
7	A	2980	2840	33.98
8	A	1533	1461	4.05
9	A	1525	1453	6.66
10	A	1498	1427	1.25
11	A	1488	1418	1.79
12	A	1434	1367	2.87
13	A	1378	1314	2.12
14	A	1286	1225	0.36
15	A	1190	1135	0.51
16	A	1115	1063	0.14
17	A	1065	1015	1.08
18	A	935	891	2.22
19	A	904	861	0.31
20	A	760	725	1.77
21	A	465	443	46.06
22	A	367	350	4.31
23	A	253	241	0.07
24	A	122	116	0.26

Atom	x (Å)	y (Å)	z (Å)
C1	1.297	-0.293	-0.033
C2	0.078	0.554	0.055
C3	-1.220	-0.244	-0.039
H4	-2.096	0.410	0.029
H5	-1.277	-0.787	-0.989
H6	-1.287	-0.981	0.769
H7	0.078	1.121	1.004
H8	0.102	1.321	-0.732
H9	2.256	0.130	-0.317
H10	1.290	-1.312	0.344

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4868	2.5181	3.4663	2.7901	2.7922	2.1358	2.1263	1.0855	1.0865
C2	1.4868		1.5270	2.1797	2.1737	2.1749	1.1058	1.0992	2.2490	2.2431
C3	2.5181	1.5270		1.0952	1.0954	1.0963	2.1536	2.1629	3.5070	2.7543
H4	3.4663	2.1797	1.0952		1.7720	1.7712	2.4871	2.4987	4.3747	3.8115
H5	2.7901	2.1737	1.0954	1.7720		1.7690	3.0741	2.5324	3.7113	2.9391
H6	2.7922	2.1749	1.0963	1.7712	1.7690		2.5173	3.0795	3.8686	2.6324
H7	2.1358	1.1058	2.1536	2.4871	3.0741	2.5173		1.7477	2.7326	2.7968
H8	2.1263	1.0992	2.1629	2.4987	2.5324	3.0795	1.7477		2.4952	3.0820
H9	1.0855	2.2490	3.5070	4.3747	3.7113	3.8686	2.7326	2.4952		1.8577
H10	1.0865	2.2431	2.7543	3.8115	2.9391	2.6324	2.7968	3.0820	1.8577

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.330	C1	C2	H7	110.069
C1	C2	H8	109.705	C2	C1	H9	121.134
C2	C1	H10	120.505	C2	C3	H4	111.385
C2	C3	H5	110.897	C2	C3	H6	110.943
C3	C2	H7	108.714	C3	C2	H8	109.815
H4	C3	H5	107.976	H4	C3	H6	107.844
H5	C3	H6	107.641	H7	C2	H8	104.860
H9	C1	H10	117.583

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

using model chemistry: PBE1PBE/6-31G**

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	-0.346
2	C	-0.336
3	C	-0.521
4	H	0.171
5	H	0.177
6	H	0.172
7	H	0.177
8	H	0.175
9	H	0.167
10	H	0.165

	x	y	z	Total
	-0.121	0.181	0.122	0.250
CHELPG
AIM
ESP

	x	y	z
x	5.275	-0.148	-0.177
y	-0.148	4.716	-0.174
z	-0.177	-0.174	3.908

<r²>	58.997
(<r²>)^1/2	7.681

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

using model chemistry: PBE1PBE/6-31G**

States and conformations

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