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	hartrees
Energy at 0K	-20.499328
Energy at 298.15K
HF Energy	-20.499328
Nuclear repulsion energy	44.657371

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3372	3046	38.27
2	A	3268	2953	27.18
3	A	3248	2934	73.18
4	A	3243	2930	85.18
5	A	3198	2889	27.16
6	A	3176	2870	43.89
7	A	3131	2828	63.03
8	A	1635	1477	2.63
9	A	1628	1471	4.97
10	A	1616	1460	0.21
11	A	1582	1429	0.54
12	A	1548	1398	0.99
13	A	1481	1338	5.13
14	A	1384	1250	0.24
15	A	1266	1143	0.55
16	A	1144	1033	1.08
17	A	1131	1021	0.55
18	A	978	883	0.43
19	A	929	839	0.06
20	A	811	733	0.32
21	A	484	437	44.91
22	A	386	349	4.29
23	A	266	240	0.14
24	A	154	139	1.12

Atom	x (Å)	y (Å)	z (Å)
C1	1.324	-0.303	-0.062
C2	0.092	0.561	0.067
C3	-1.215	-0.240	-0.046
H4	-2.081	0.411	0.051
H5	-1.281	-0.745	-1.007
H6	-1.278	-0.997	0.733
H7	0.107	1.085	1.027
H8	0.115	1.336	-0.697
H9	2.280	0.142	-0.289
H10	1.332	-1.302	0.348

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.5104	2.5404	3.4812	2.8064	2.8083	2.1433	2.1340	1.0788	1.0796
C2	1.5104		1.5376	2.1784	2.1785	2.1790	1.0934	1.0888	2.2561	2.2549
C3	2.5404	1.5376		1.0876	1.0874	1.0881	2.1578	2.1629	3.5248	2.7873
H4	3.4812	2.1784	1.0876		1.7595	1.7583	2.4889	2.4975	4.3828	3.8298
H5	2.8064	2.1785	1.0874	1.7595		1.7582	3.0680	2.5257	3.7398	2.9953
H6	2.8083	2.1790	1.0881	1.7583	1.7582		2.5177	3.0707	3.8737	2.6556
H7	2.1433	1.0934	2.1578	2.4889	3.0680	2.5177		1.7418	2.7098	2.7670
H8	2.1340	1.0888	2.1629	2.4975	2.5257	3.0707	1.7418		2.5063	3.0875
H9	1.0788	2.2561	3.5248	4.3828	3.7398	3.8737	2.7098	2.5063		1.8416
H10	1.0796	2.2549	2.7873	3.8298	2.9953	2.6556	2.7670	3.0875	1.8416

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.912	C1	C2	H7	109.762
C1	C2	H8	109.297	C2	C1	H9	120.312
C2	C1	H10	120.143	C2	C3	H4	111.004
C2	C3	H5	111.020	C2	C3	H6	111.010
C3	C2	H7	109.028	C3	C2	H8	109.696
H4	C3	H5	107.998	H4	C3	H6	107.831
H5	C3	H6	107.836	H7	C2	H8	105.905
H9	C1	H10	117.120

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

using model chemistry: HF/CEP-121G*

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	-0.399
2	C	-0.190
3	C	-0.510
4	H	0.165
5	H	0.157
6	H	0.149
7	H	0.147
8	H	0.148
9	H	0.173
10	H	0.161

	x	y	z	Total
	-0.085	0.210	0.213	0.311
CHELPG
AIM
ESP

	x	y	z
x	5.427	-0.084	-0.108
y	-0.084	4.939	-0.118
z	-0.108	-0.118	4.368

<r²>	52.426
(<r²>)^1/2	7.241

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

using model chemistry: HF/CEP-121G*

States and conformations

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