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	hartrees
Energy at 0K	-118.526590
Energy at 298.15K
HF Energy	-118.526590
Nuclear repulsion energy	75.854191

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3223	3111	17.62
2	A	3124	3015	18.36
3	A	3090	2983	33.57
4	A	3086	2978	40.32
5	A	3022	2916	31.57
6	A	3014	2909	19.09
7	A	2922	2820	34.24
8	A	1513	1460	3.38
9	A	1506	1454	5.76
10	A	1474	1423	0.47
11	A	1472	1421	2.31
12	A	1410	1361	0.99
13	A	1358	1310	2.96
14	A	1270	1226	0.16
15	A	1175	1134	0.33
16	A	1080	1042	0.12
17	A	1048	1011	1.08
18	A	915	883	1.27
19	A	879	849	0.09
20	A	744	718	1.06
21	A	483	466	47.44
22	A	356	344	2.42
23	A	238	230	0.07
24	A	106	103	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	1.301	-0.293	-0.031
C2	0.080	0.554	0.055
C3	-1.225	-0.245	-0.040
H4	-2.094	0.412	0.027
H5	-1.281	-0.785	-0.988
H6	-1.292	-0.978	0.767
H7	0.079	1.115	1.005
H8	0.106	1.320	-0.728
H9	2.253	0.127	-0.330
H10	1.294	-1.310	0.345

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4887	2.5258	3.4681	2.7967	2.7978	2.1327	2.1247	1.0832	1.0843
C2	1.4887		1.5322	2.1787	2.1752	2.1760	1.1030	1.0957	2.2486	2.2436
C3	2.5258	1.5322		1.0922	1.0923	1.0930	2.1543	2.1661	3.5098	2.7619
H4	3.4681	2.1787	1.0922		1.7681	1.7680	2.4847	2.4972	4.3717	3.8145
H5	2.7967	2.1752	1.0923	1.7681		1.7659	3.0710	2.5342	3.7090	2.9470
H6	2.7978	2.1760	1.0930	1.7680	1.7659		2.5136	3.0775	3.8721	2.6412
H7	2.1327	1.1030	2.1543	2.4847	3.0710	2.5136		1.7447	2.7356	2.7915
H8	2.1247	1.0957	2.1661	2.4972	2.5342	3.0775	1.7447		2.4883	3.0789
H9	1.0832	2.2486	3.5098	4.3717	3.7090	3.8721	2.7356	2.4883		1.8550
H10	1.0843	2.2436	2.7619	3.8145	2.9470	2.6412	2.7915	3.0789	1.8550

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.451	C1	C2	H7	109.860
C1	C2	H8	109.655	C2	C1	H9	121.106
C2	C1	H10	120.569	C2	C3	H4	111.122
C2	C3	H5	110.837	C2	C3	H6	110.859
C3	C2	H7	108.582	C3	C2	H8	109.914
H4	C3	H5	108.067	H4	C3	H6	108.009
H5	C3	H6	107.816	H7	C2	H8	105.035
H9	C1	H10	117.696

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

using model chemistry: TPSSh/aug-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	-0.608
2	C	0.128
3	C	-0.312
4	H	0.076
5	H	0.123
6	H	0.104
7	H	0.071
8	H	0.075
9	H	0.106
10	H	0.237

	x	y	z	Total
	-0.193	0.244	0.122	0.334
CHELPG
AIM
ESP

	x	y	z
x	6.831	-0.124	-0.063
y	-0.124	5.972	0.067
z	-0.063	0.067	5.487

<r²>	59.478
(<r²>)^1/2	7.712

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

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

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