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	hartrees
Energy at 0K	-118.495497
Energy at 298.15K
HF Energy	-118.495497
Nuclear repulsion energy	75.544134

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3236	3130	21.31
2	A	3128	3026	21.61
3	A	3100	2999	38.36
4	A	3094	2993	45.81
5	A	3024	2925	33.50
6	A	3017	2919	24.55
7	A	2930	2834	39.55
8	A	1494	1445	2.71
9	A	1487	1439	5.32
10	A	1467	1419	0.57
11	A	1455	1408	2.08
12	A	1397	1351	1.08
13	A	1344	1300	3.49
14	A	1256	1215	0.15
15	A	1167	1129	0.25
16	A	1089	1053	0.13
17	A	1037	1003	1.08
18	A	914	884	1.05
19	A	881	853	0.08
20	A	742	717	0.75
21	A	482	466	47.93
22	A	360	349	2.15
23	A	244	236	0.04
24	A	91	88	0.26

Atom	x (Å)	y (Å)	z (Å)
C1	1.305	-0.294	-0.029
C2	0.079	0.556	0.049
C3	-1.228	-0.245	-0.036
H4	-2.102	0.419	0.025
H5	-1.285	-0.799	-0.984
H6	-1.295	-0.973	0.786
H7	0.080	1.133	0.996
H8	0.105	1.316	-0.750
H9	2.273	0.139	-0.285
H10	1.286	-1.334	0.302

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4942	2.5335	3.4813	2.8067	2.8081	2.1423	2.1334	1.0908	1.0917
C2	1.4942		1.5346	2.1851	2.1824	2.1832	1.1096	1.1029	2.2581	2.2570
C3	2.5335	1.5346		1.0991	1.0995	1.1001	2.1626	2.1728	3.5304	2.7607
H4	3.4813	2.1851	1.0991		1.7799	1.7793	2.4933	2.5053	4.3946	3.8248
H5	2.8067	2.1824	1.0995	1.7799		1.7784	3.0856	2.5418	3.7455	2.9244
H6	2.8081	2.1832	1.1001	1.7793	1.7784		2.5243	3.0913	3.8876	2.6510
H7	2.1423	1.1096	2.1626	2.4933	3.0856	2.5243		1.7557	2.7272	2.8331
H8	2.1334	1.1029	2.1728	2.5053	2.5418	3.0913	1.7557		2.5096	3.0861
H9	1.0908	2.2581	3.5304	4.3946	3.7455	3.8876	2.7272	2.5096		1.8681
H10	1.0917	2.2570	2.7607	3.8248	2.9244	2.6510	2.8331	3.0861	1.8681

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.532	C1	C2	H7	109.849
C1	C2	H8	109.543	C2	C1	H9	120.951
C2	C1	H10	120.788	C2	C3	H4	111.048
C2	C3	H5	110.810	C2	C3	H6	110.838
C3	C2	H7	108.677	C3	C2	H8	109.856
H4	C3	H5	108.110	H4	C3	H6	108.010
H5	C3	H6	107.900	H7	C2	H8	105.034
H9	C1	H10	117.731

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

using model chemistry: TPSSh/aug-cc-pVDZ

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	0.483
2	C	0.510
3	C	0.434
4	H	-0.162
5	H	-0.116
6	H	-0.129
7	H	-0.159
8	H	-0.191
9	H	-0.334
10	H	-0.336

	x	y	z	Total
	-0.194	0.242	0.114	0.331
CHELPG
AIM
ESP

	x	y	z
x	6.863	-0.133	-0.056
y	-0.133	6.007	0.066
z	-0.056	0.066	5.530

<r²>	59.871
(<r²>)^1/2	7.738

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

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

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