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	hartrees
Energy at 0K	-117.646182
Energy at 298.15K
HF Energy	-117.646182
Nuclear repulsion energy	75.174438

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3188	3159	16.58
2	A	3081	3053	15.52
3	A	3062	3034	24.54
4	A	3054	3026	30.59
5	A	2985	2958	20.04
6	A	2981	2954	17.01
7	A	2873	2847	26.42
8	A	1524	1510	5.64
9	A	1517	1503	7.90
10	A	1481	1468	4.91
11	A	1453	1440	1.01
12	A	1404	1392	5.27
13	A	1338	1325	0.77
14	A	1269	1257	0.75
15	A	1166	1156	0.94
16	A	1067	1058	0.52
17	A	1039	1030	1.12
18	A	921	913	4.11
19	A	870	862	0.42
20	A	747	740	4.50
21	A	466	462	53.75
22	A	368	364	5.97
23	A	245	243	0.19
24	A	101	100	0.65

Atom	x (Å)	y (Å)	z (Å)
C1	1.305	-0.296	-0.032
C2	0.083	0.567	0.066
C3	-1.231	-0.252	-0.049
H4	-2.115	0.406	0.026
H5	-1.266	-0.781	-1.017
H6	-1.285	-1.004	0.759
H7	0.068	1.114	1.039
H8	0.105	1.348	-0.719
H9	2.248	0.098	-0.418
H10	1.306	-1.293	0.419

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4995	2.5365	3.4913	2.7955	2.7993	2.1595	2.1484	1.0930	1.0943
C2	1.4995		1.5526	2.2036	2.1927	2.1958	1.1162	1.1075	2.2681	2.2541
C3	2.5365	1.5526		1.1041	1.1036	1.1049	2.1765	2.1900	3.5165	2.7817
H4	3.4913	2.2036	1.1041		1.7934	1.7925	2.5082	2.5239	4.3963	3.8392
H5	2.7955	2.1927	1.1036	1.7934		1.7897	3.0977	2.5497	3.6717	2.9897
H6	2.7993	2.1958	1.1049	1.7925	1.7897		2.5292	3.1068	3.8842	2.6291
H7	2.1595	1.1162	2.1765	2.5082	3.0977	2.5292		1.7740	2.8121	2.7764
H8	2.1484	1.1075	2.1900	2.5239	2.5497	3.1068	1.7740		2.4994	3.1167
H9	1.0930	2.2681	3.5165	4.3963	3.6717	3.8842	2.8121	2.4994		1.8775
H10	1.0943	2.2541	2.7817	3.8392	2.9897	2.6291	2.7764	3.1167	1.8775

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.403	C1	C2	H7	110.444
C1	C2	H8	110.083	C2	C1	H9	121.266
C2	C1	H10	119.883	C2	C3	H4	110.949
C2	C3	H5	110.134	C2	C3	H6	110.296
C3	C2	H7	108.162	C3	C2	H8	109.688
H4	C3	H5	108.647	H4	C3	H6	108.477
H5	C3	H6	108.267	H7	C2	H8	105.834
H9	C1	H10	118.266

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

using model chemistry: PBEPBEultrafine/3-21G

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	-0.354
2	C	-0.476
3	C	-0.589
4	H	0.200
5	H	0.209
6	H	0.202
7	H	0.218
8	H	0.213
9	H	0.189
10	H	0.187

	x	y	z	Total
	-0.141	0.174	0.115	0.252
CHELPG
AIM
ESP

	x	y	z
x	5.193	-0.214	-0.247
y	-0.214	4.526	-0.218
z	-0.247	-0.218	3.759

<r²>	59.790
(<r²>)^1/2	7.732

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

using model chemistry: PBEPBEultrafine/3-21G

States and conformations

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