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	hartrees
Energy at 0K	-21.082134
Energy at 298.15K
HF Energy	-21.082134
Nuclear repulsion energy	44.253762

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3199	3118	37.63
2	A	3078	3000	33.39
3	A	3071	2993	52.43
4	A	3067	2989	67.25
5	A	2987	2911	27.15
6	A	2982	2906	47.97
7	A	2903	2829	53.90
8	A	1526	1487	6.35
9	A	1520	1481	8.19
10	A	1502	1464	2.80
11	A	1460	1423	1.33
12	A	1425	1389	3.91
13	A	1363	1328	2.60
14	A	1269	1237	0.14
15	A	1171	1141	0.51
16	A	1087	1059	0.28
17	A	1058	1031	1.01
18	A	922	898	2.13
19	A	874	852	0.26
20	A	764	744	1.65
21	A	485	473	63.44
22	A	369	359	2.75
23	A	235	229	0.02
24	A	105	103	0.21

Atom	x (Å)	y (Å)	z (Å)
C1	1.338	-0.300	-0.030
C2	0.098	0.565	0.059
C3	-1.226	-0.241	-0.044
H4	-2.099	0.422	0.024
H5	-1.282	-0.781	-0.999
H6	-1.298	-0.981	0.766
H7	0.097	1.128	1.014
H8	0.127	1.335	-0.730
H9	2.304	0.128	-0.300
H10	1.310	-1.345	0.283

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.5148	2.5646	3.5125	2.8349	2.8362	2.1608	2.1515	1.0905	1.0913
C2	1.5148		1.5535	2.2019	2.1990	2.1998	1.1087	1.1022	2.2774	2.2738
C3	2.5646	1.5535		1.0985	1.0983	1.0993	2.1780	2.1875	3.5582	2.7853
H4	3.5125	2.2019	1.0985		1.7778	1.7776	2.5100	2.5217	4.4246	3.8488
H5	2.8349	2.1990	1.0983	1.7778		1.7761	3.0980	2.5565	3.7649	2.9467
H6	2.8362	2.1998	1.0993	1.7776	1.7761		2.5407	3.1034	3.9164	2.6774
H7	2.1608	1.1087	2.1780	2.5100	3.0980	2.5407		1.7562	2.7565	2.8503
H8	2.1515	1.1022	2.1875	2.5217	2.5565	3.1034	1.7562		2.5256	3.0997
H9	1.0905	2.2774	3.5582	4.4246	3.7649	3.9164	2.7565	2.5256		1.8701
H10	1.0913	2.2738	2.7853	3.8488	2.9467	2.6774	2.8503	3.0997	1.8701

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.404	C1	C2	H7	109.939
C1	C2	H8	109.590	C2	C1	H9	121.024
C2	C1	H10	120.639	C2	C3	H4	111.095
C2	C3	H5	110.878	C2	C3	H6	110.884
C3	C2	H7	108.645	C3	C2	H8	109.747
H4	C3	H5	108.049	H4	C3	H6	107.961
H5	C3	H6	107.840	H7	C2	H8	105.187
H9	C1	H10	117.997

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

using model chemistry: B3LYP/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	-0.274
2	C	-0.206
3	C	-0.479
4	H	0.142
5	H	0.148
6	H	0.143
7	H	0.143
8	H	0.138
9	H	0.123
10	H	0.122

	x	y	z	Total
	-0.184	0.222	0.118	0.312
CHELPG
AIM
ESP

	x	y	z
x	5.918	-0.176	-0.145
y	-0.176	5.303	-0.093
z	-0.145	-0.093	4.565

<r²>	53.162
(<r²>)^1/2	7.291

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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