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	hartrees
Energy at 0K	-118.528583
Energy at 298.15K
HF Energy	-118.528583
Nuclear repulsion energy	75.862043

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3227	3227	17.94
2	A	3126	3126	18.76
3	A	3093	3093	33.82
4	A	3088	3088	41.82
5	A	3024	3024	31.68
6	A	3016	3016	19.77
7	A	2923	2923	34.77
8	A	1513	1513	3.27
9	A	1507	1507	5.69
10	A	1475	1475	0.45
11	A	1473	1473	2.40
12	A	1411	1411	0.99
13	A	1358	1358	2.69
14	A	1269	1269	0.16
15	A	1176	1176	0.35
16	A	1081	1081	0.11
17	A	1048	1048	1.19
18	A	916	916	1.35
19	A	881	881	0.09
20	A	745	745	1.03
21	A	482	482	46.65
22	A	357	357	2.37
23	A	240	240	0.06
24	A	110	110	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	1.300	-0.293	-0.032
C2	0.079	0.554	0.055
C3	-1.224	-0.245	-0.040
H4	-2.095	0.412	0.028
H5	-1.280	-0.785	-0.988
H6	-1.291	-0.979	0.767
H7	0.079	1.116	1.005
H8	0.106	1.320	-0.728
H9	2.254	0.127	-0.328
H10	1.293	-1.310	0.345

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4886	2.5248	3.4677	2.7954	2.7964	2.1330	2.1249	1.0833	1.0844
C2	1.4886		1.5318	2.1790	2.1748	2.1756	1.1031	1.0958	2.2485	2.2433
C3	2.5248	1.5318		1.0923	1.0924	1.0931	2.1544	2.1659	3.5093	2.7605
H4	3.4677	2.1790	1.0923		1.7681	1.7680	2.4854	2.4978	4.3720	3.8134
H5	2.7954	2.1748	1.0924	1.7681		1.7658	3.0710	2.5340	3.7088	2.9454
H6	2.7964	2.1756	1.0931	1.7680	1.7658		2.5138	3.0774	3.8708	2.6389
H7	2.1330	1.1031	2.1544	2.4854	3.0710	2.5138		1.7447	2.7349	2.7914
H8	2.1249	1.0958	2.1659	2.4978	2.5340	3.0774	1.7447		2.4892	3.0790
H9	1.0833	2.2485	3.5093	4.3720	3.7088	3.8708	2.7349	2.4892		1.8550
H10	1.0844	2.2433	2.7605	3.8134	2.9454	2.6389	2.7914	3.0790	1.8550

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.410	C1	C2	H7	109.884
C1	C2	H8	109.670	C2	C1	H9	121.108
C2	C1	H10	120.544	C2	C3	H4	111.169
C2	C3	H5	110.829	C2	C3	H6	110.852
C3	C2	H7	108.602	C3	C2	H8	109.919
H4	C3	H5	108.059	H4	C3	H6	108.004
H5	C3	H6	107.795	H7	C2	H8	105.013
H9	C1	H10	117.691

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

using model chemistry: TPSSh/Def2TZVPP

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	-0.216
2	C	0.010
3	C	-0.143
4	H	0.046
5	H	0.050
6	H	0.043
7	H	0.034
8	H	0.031
9	H	0.074
10	H	0.070

	x	y	z	Total
	-0.179	0.230	0.122	0.316
CHELPG
AIM
ESP

	x	y	z
x	6.468	-0.141	-0.096
y	-0.141	5.617	-0.020
z	-0.096	-0.020	5.031

<r²>	59.402
(<r²>)^1/2	7.707

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

using model chemistry: TPSSh/Def2TZVPP

States and conformations

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