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	hartrees
Energy at 0K	-118.439038
Energy at 298.15K
HF Energy	-118.439038
Nuclear repulsion energy	75.859828

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3285	3285	16.01
2	A	3177	3177	17.05
3	A	3151	3151	30.73
4	A	3146	3146	36.34
5	A	3065	3065	26.53
6	A	3051	3051	26.61
7	A	2989	2989	35.26
8	A	1521	1521	3.29
9	A	1517	1517	5.97
10	A	1488	1488	1.23
11	A	1484	1484	2.26
12	A	1430	1430	3.25
13	A	1379	1379	2.19
14	A	1283	1283	0.18
15	A	1180	1180	0.22
16	A	1106	1106	0.16
17	A	1061	1061	1.04
18	A	936	936	1.76
19	A	896	896	0.18
20	A	770	770	0.86
21	A	462	462	45.47
22	A	379	379	2.09
23	A	251	251	0.15
24	A	129	129	2.19

Atom	x (Å)	y (Å)	z (Å)
C1	1.300	-0.297	-0.021
C2	0.080	0.557	0.031
C3	-1.223	-0.242	-0.023
H4	-2.095	0.416	0.018
H5	-1.283	-0.824	-0.947
H6	-1.286	-0.941	0.817
H7	0.090	1.167	0.951
H8	0.103	1.288	-0.789
H9	2.280	0.144	-0.170
H10	1.245	-1.359	0.195

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4894	2.5233	3.4693	2.7940	2.7941	2.1334	2.1291	1.0846	1.0854
C2	1.4894		1.5294	2.1800	2.1733	2.1745	1.1036	1.0992	2.2469	2.2479
C3	2.5233	1.5294		1.0936	1.0942	1.0947	2.1578	2.1648	3.5269	2.7178
H4	3.4693	2.1800	1.0936		1.7694	1.7707	2.4916	2.4987	4.3875	3.7869
H5	2.7940	2.1733	1.0942	1.7694		1.7681	3.0745	2.5317	3.7728	2.8252
H6	2.7941	2.1745	1.0947	1.7707	1.7681		2.5210	3.0789	3.8560	2.6401
H7	2.1334	1.1036	2.1578	2.4916	3.0745	2.5210		1.7440	2.6643	2.8784
H8	2.1291	1.0992	2.1648	2.4987	2.5317	3.0789	1.7440		2.5359	3.0463
H9	1.0846	2.2469	3.5269	4.3875	3.7728	3.8560	2.6643	2.5359		1.8606
H10	1.0854	2.2479	2.7178	3.7869	2.8252	2.6401	2.8784	3.0463	1.8606

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.407	C1	C2	H7	109.823
C1	C2	H8	109.751	C2	C1	H9	120.795
C2	C1	H10	120.822	C2	C3	H4	111.349
C2	C3	H5	110.774	C2	C3	H6	110.844
C3	C2	H7	109.002	C3	C2	H8	109.801
H4	C3	H5	107.951	H4	C3	H6	108.031
H5	C3	H6	107.752	H7	C2	H8	104.692
H9	C1	H10	118.052

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

using model chemistry: wB97X-D/6-31G**

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	-0.272
2	C	-0.229
3	C	-0.374
4	H	0.122
5	H	0.128
6	H	0.124
7	H	0.128
8	H	0.127
9	H	0.123
10	H	0.124

	x	y	z	Total
	-0.150	0.167	0.083	0.240
CHELPG
AIM
ESP

	x	y	z
x	5.329	-0.123	-0.104
y	-0.123	4.865	-0.101
z	-0.104	-0.101	3.927

<r²>	59.037
(<r²>)^1/2	7.684

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

using model chemistry: wB97X-D/6-31G**

States and conformations

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