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	hartrees
Energy at 0K	-118.534705
Energy at 298.15K
HF Energy	-118.534705
Nuclear repulsion energy	75.881871

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3223	3223	17.79
2	A	3123	3123	18.58
3	A	3088	3088	33.62
4	A	3084	3084	40.86
5	A	3020	3020	31.99
6	A	3013	3013	19.08
7	A	2920	2920	34.38
8	A	1514	1514	3.35
9	A	1507	1507	5.71
10	A	1475	1475	0.15
11	A	1473	1473	2.56
12	A	1411	1411	0.95
13	A	1358	1358	2.99
14	A	1270	1270	0.16
15	A	1176	1176	0.34
16	A	1080	1080	0.12
17	A	1048	1048	1.09
18	A	916	916	1.25
19	A	880	880	0.09
20	A	745	745	1.06
21	A	485	485	47.42
22	A	357	357	2.38
23	A	239	239	0.07
24	A	107	107	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	1.300	-0.293	-0.031
C2	0.079	0.554	0.056
C3	-1.224	-0.245	-0.041
H4	-2.094	0.411	0.027
H5	-1.280	-0.784	-0.988
H6	-1.291	-0.978	0.766
H7	0.079	1.114	1.005
H8	0.106	1.320	-0.726
H9	2.252	0.126	-0.333
H10	1.294	-1.308	0.347

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4885	2.5249	3.4669	2.7954	2.7965	2.1320	2.1240	1.0826	1.0837
C2	1.4885		1.5319	2.1781	2.1744	2.1752	1.1023	1.0950	2.2479	2.2428
C3	2.5249	1.5319		1.0915	1.0917	1.0924	2.1537	2.1655	3.5079	2.7614
H4	3.4669	2.1781	1.0915		1.7670	1.7669	2.4842	2.4967	4.3698	3.8132
H5	2.7954	2.1744	1.0917	1.7670		1.7648	3.0697	2.5334	3.7056	2.9471
H6	2.7965	2.1752	1.0924	1.7669	1.7648		2.5126	3.0762	3.8703	2.6399
H7	2.1320	1.1023	2.1537	2.4842	3.0697	2.5126		1.7438	2.7362	2.7891
H8	2.1240	1.0950	2.1655	2.4967	2.5334	3.0762	1.7438		2.4868	3.0780
H9	1.0826	2.2479	3.5079	4.3698	3.7056	3.8703	2.7362	2.4868		1.8539
H10	1.0837	2.2428	2.7614	3.8132	2.9471	2.6399	2.7891	3.0780	1.8539

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.424	C1	C2	H7	109.859
C1	C2	H8	109.665	C2	C1	H9	121.117
C2	C1	H10	120.563	C2	C3	H4	111.137
C2	C3	H5	110.831	C2	C3	H6	110.853
C3	C2	H7	108.586	C3	C2	H8	109.924
H4	C3	H5	108.064	H4	C3	H6	108.010
H5	C3	H6	107.814	H7	C2	H8	105.041
H9	C1	H10	117.697

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

using model chemistry: TPSSh/aug-cc-pVQZ

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	-1.096
2	C	-0.511
3	C	-1.225
4	H	0.439
5	H	0.368
6	H	0.338
7	H	0.347
8	H	0.372
9	H	0.501
10	H	0.466

	x	y	z	Total
	-0.193	0.245	0.122	0.334
CHELPG
AIM
ESP

	x	y	z
x	6.828	-0.119	-0.060
y	-0.119	5.962	0.069
z	-0.060	0.069	5.491

<r²>	59.437
(<r²>)^1/2	7.710

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

using model chemistry: TPSSh/aug-cc-pVQZ

States and conformations

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