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	hartrees
Energy at 0K	-118.482099
Energy at 298.15K
HF Energy	-118.482099
Nuclear repulsion energy	75.577714

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3145	3035	14.55
2	A'	3101	2993	35.14
3	A'	3031	2925	30.25
4	A'	3013	2908	29.73
5	A'	1506	1453	1.99
6	A'	1483	1431	0.45
7	A'	1467	1415	0.57
8	A'	1399	1350	0.49
9	A'	1324	1277	1.92
10	A'	1096	1057	0.59
11	A'	1024	988	1.66
12	A'	896	865	0.73
13	A'	527	508	38.37
14	A'	334	322	6.48
15	A"	3247	3133	15.80
16	A"	3109	3000	38.21
17	A"	3050	2943	15.31
18	A"	1496	1443	4.11
19	A"	1309	1263	0.37
20	A"	1197	1155	0.29
21	A"	890	859	0.58
22	A"	744	718	2.17
23	A"	252	244	0.00
24	A"	66	63	0.45

Atom	x (Å)	y (Å)	z (Å)
C1	-1.341	-0.075	0.000
C2	0.000	0.577	0.000
C3	1.173	-0.432	0.000
H4	2.136	0.090	0.000
H5	1.135	-1.077	0.884
H6	1.135	-1.077	-0.884
H7	0.102	1.225	-0.879
H8	0.102	1.225	0.879
H9	-1.800	-0.402	0.926
H10	-1.800	-0.402	-0.926

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4908	2.5391	3.4806	2.8135	2.8135	2.1319	2.1319	1.0847	1.0847
C2	1.4908		1.5473	2.1906	2.1919	2.1919	1.0976	1.0976	2.2489	2.2489
C3	2.5391	1.5473		1.0954	1.0945	1.0945	2.1610	2.1610	3.1144	3.1144
H4	3.4806	2.1906	1.0954		1.7731	1.7731	2.4902	2.4902	4.0735	4.0735
H5	2.8135	2.1919	1.0945	1.7731		1.7677	3.0787	2.5237	3.0123	3.5142
H6	2.8135	2.1919	1.0945	1.7731	1.7677		2.5237	3.0787	3.5142	3.0123
H7	2.1319	1.0976	2.1610	2.4902	3.0787	2.5237		1.7589	3.0867	2.5037
H8	2.1319	1.0976	2.1610	2.4902	2.5237	3.0787	1.7589		2.5037	3.0867
H9	1.0847	2.2489	3.1144	4.0735	3.0123	3.5142	3.0867	2.5037		1.8529
H10	1.0847	2.2489	3.1144	4.0735	3.5142	3.0123	2.5037	3.0867	1.8529

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.376	C1	C2	H7	109.973
C1	C2	H8	109.973	C2	C1	H9	120.855
C2	C1	H10	120.855	C2	C3	H4	110.814
C2	C3	H5	110.968	C2	C3	H6	110.968
C3	C2	H7	108.381	C3	C2	H8	108.381
H4	C3	H5	108.129	H4	C3	H6	108.129
H5	C3	H6	107.706	H7	C2	H8	106.509
H9	C1	H10	117.327

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

using model chemistry: B3LYP/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	-0.270
2	C	-0.151
3	C	-0.357
4	H	0.111
5	H	0.116
6	H	0.116
7	H	0.103
8	H	0.103
9	H	0.115
10	H	0.115

	x	y	z	Total
	0.237	-0.024	0.000	0.238
CHELPG
AIM
ESP

	x	y	z
x	5.609	0.229	0.000
y	0.229	4.400	0.000
z	0.000	0.000	4.744

<r²>	59.312
(<r²>)^1/2	7.701

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

using model chemistry: B3LYP/6-31G(2df,p)

States and conformations

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