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	hartrees
Energy at 0K	-118.311999
Energy at 298.15K
HF Energy	-118.311999
Nuclear repulsion energy	75.537547

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3169	3136	22.02
2	A	3069	3037	21.36
3	A	3041	3010	33.97
4	A	3035	3004	42.98
5	A	2967	2936	33.08
6	A	2948	2917	24.81
7	A	2853	2823	39.21
8	A	1475	1460	5.27
9	A	1468	1452	8.92
10	A	1431	1416	3.88
11	A	1425	1410	2.07
12	A	1371	1357	4.26
13	A	1322	1308	1.61
14	A	1235	1223	0.31
15	A	1144	1132	0.33
16	A	1077	1066	0.25
17	A	1022	1012	0.87
18	A	903	894	2.25
19	A	870	861	0.26
20	A	733	725	1.60
21	A	462	457	52.12
22	A	360	357	3.60
23	A	245	243	0.03
24	A	106	105	0.33

Atom	x (Å)	y (Å)	z (Å)
C1	1.304	-0.294	-0.030
C2	0.082	0.552	0.050
C3	-1.228	-0.242	-0.037
H4	-2.106	0.419	0.026
H5	-1.291	-0.797	-0.986
H6	-1.302	-0.976	0.782
H7	0.082	1.134	1.000
H8	0.108	1.324	-0.741
H9	2.273	0.135	-0.294
H10	1.289	-1.331	0.314

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4884	2.5324	3.4841	2.8107	2.8138	2.1431	2.1345	1.0919	1.0929
C2	1.4884		1.5342	2.1921	2.1859	2.1877	1.1139	1.1064	2.2562	2.2522
C3	2.5324	1.5342		1.1010	1.1012	1.1020	2.1645	2.1761	3.5301	2.7647
H4	3.4841	2.1921	1.1010		1.7798	1.7783	2.4995	2.5121	4.3994	3.8304
H5	2.8107	2.1859	1.1012	1.7798		1.7770	3.0916	2.5531	3.7480	2.9380
H6	2.8138	2.1877	1.1020	1.7783	1.7770		2.5329	3.0986	3.8952	2.6571
H7	2.1431	1.1139	2.1645	2.4995	3.0916	2.5329		1.7518	2.7328	2.8289
H8	2.1345	1.1064	2.1761	2.5121	2.5531	3.0986	1.7518		2.5100	3.0923
H9	1.0919	2.2562	3.5301	4.3994	3.7480	3.8952	2.7328	2.5100		1.8677
H10	1.0929	2.2522	2.7647	3.8304	2.9380	2.6571	2.8289	3.0923	1.8677

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.807	C1	C2	H7	110.050
C1	C2	H8	109.822	C2	C1	H9	121.179
C2	C1	H10	120.738	C2	C3	H4	111.520
C2	C3	H5	111.014	C2	C3	H6	111.109
C3	C2	H7	108.602	C3	C2	H8	109.933
H4	C3	H5	107.842	H4	C3	H6	107.653
H5	C3	H6	107.524	H7	C2	H8	104.181
H9	C1	H10	117.487

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

using model chemistry: PBEPBEultrafine/6-311G*

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	-0.417
2	C	-0.439
3	C	-0.644
4	H	0.215
5	H	0.219
6	H	0.214
7	H	0.220
8	H	0.218
9	H	0.208
10	H	0.206

	x	y	z	Total
	-0.160	0.236	0.126	0.312
CHELPG
AIM
ESP

	x	y	z
x	6.048	-0.178	-0.132
y	-0.178	5.322	-0.082
z	-0.132	-0.082	4.482

<r²>	59.877
(<r²>)^1/2	7.738

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

using model chemistry: PBEPBEultrafine/6-311G*

States and conformations

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