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	hartrees
Energy at 0K	-118.493397
Energy at 298.15K	-118.499693
HF Energy	-118.493397
Nuclear repulsion energy	75.677917

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3240	3126	19.64
2	A	3136	3027	19.01
3	A	3107	2999	34.15
4	A	3101	2992	43.01
5	A	3030	2924	32.74
6	A	3027	2921	20.53
7	A	2933	2830	37.94
8	A	1517	1464	2.05
9	A	1510	1457	3.91
10	A	1478	1427	0.48
11	A	1472	1421	0.78
12	A	1411	1362	0.25
13	A	1356	1308	4.34
14	A	1271	1226	0.22
15	A	1176	1135	0.39
16	A	1084	1046	0.09
17	A	1048	1011	1.16
18	A	913	881	1.44
19	A	882	851	0.08
20	A	744	718	0.99
21	A	458	442	37.75
22	A	354	341	3.00
23	A	245	236	0.08
24	A	115	111	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	1.303	-0.296	-0.038
C2	0.078	0.558	0.057
C3	-1.227	-0.246	-0.041
H4	-2.102	0.407	0.048
H5	-1.290	-0.771	-0.999
H6	-1.285	-0.996	0.756
H7	0.083	1.112	1.011
H8	0.104	1.326	-0.726
H9	2.260	0.131	-0.323
H10	1.302	-1.306	0.364

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4963	2.5311	3.4782	2.8063	2.7965	2.1384	2.1318	1.0860	1.0870
C2	1.4963		1.5361	2.1855	2.1803	2.1820	1.1037	1.0977	2.2554	2.2508
C3	2.5311	1.5361		1.0949	1.0947	1.0957	2.1606	2.1712	3.5190	2.7723
H4	3.4782	2.1855	1.0949		1.7730	1.7706	2.4900	2.5124	4.3865	3.8238
H5	2.8063	2.1803	1.0947	1.7730		1.7692	3.0781	2.5333	3.7248	2.9771
H6	2.7965	2.1820	1.0957	1.7706	1.7692		2.5261	3.0854	3.8735	2.6352
H7	2.1384	1.1037	2.1606	2.4900	3.0781	2.5261		1.7510	2.7355	2.7845
H8	2.1318	1.0977	2.1712	2.5124	2.5333	3.0854	1.7510		2.4978	3.0909
H9	1.0860	2.2554	3.5190	4.3865	3.7248	3.8735	2.7355	2.4978		1.8589
H10	1.0870	2.2508	2.7723	3.8238	2.9771	2.6352	2.7845	3.0909	1.8589

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.159	C1	C2	H7	109.742
C1	C2	H8	109.576	C2	C1	H9	120.894
C2	C1	H10	120.396	C2	C3	H4	111.223
C2	C3	H5	110.825	C2	C3	H6	110.903
C3	C2	H7	108.756	C3	C2	H8	109.929
H4	C3	H5	108.144	H4	C3	H6	107.854
H5	C3	H6	107.752	H7	C2	H8	105.383
H9	C1	H10	117.626

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

using model chemistry: TPSSh/6-31G(2df,p)

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	-0.311
2	C	-0.202
3	C	-0.423
4	H	0.132
5	H	0.139
6	H	0.136
7	H	0.129
8	H	0.128
9	H	0.136
10	H	0.136

	x	y	z	Total
	-0.132	0.186	0.115	0.255
CHELPG
AIM
ESP

	x	y	z
x	5.634	-0.134	-0.161
y	-0.134	4.942	-0.149
z	-0.161	-0.149	4.189

<r²>	59.283
(<r²>)^1/2	7.700

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

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

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