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	hartrees
Energy at 0K	-118.486570
Energy at 298.15K
HF Energy	-118.486570
Nuclear repulsion energy	76.163762

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3261	3125	12.34
2	A	3159	3027	15.19
3	A	3125	2994	26.89
4	A	3119	2988	30.69
5	A	3049	2922	26.28
6	A	3031	2904	18.37
7	A	2964	2840	28.07
8	A	1503	1440	4.08
9	A	1496	1433	7.23
10	A	1466	1405	3.34
11	A	1464	1403	2.14
12	A	1408	1349	3.05
13	A	1364	1307	1.93
14	A	1271	1218	0.08
15	A	1175	1125	0.14
16	A	1103	1057	0.25
17	A	1051	1007	1.07
18	A	927	888	1.60
19	A	891	853	0.19
20	A	757	725	0.88
21	A	484	464	50.57
22	A	371	355	1.76
23	A	242	232	0.02
24	A	85	82	0.87

Atom	x (Å)	y (Å)	z (Å)
C1	1.295	-0.294	-0.024
C2	0.080	0.551	0.038
C3	-1.219	-0.240	-0.028
H4	-2.087	0.417	0.021
H5	-1.281	-0.810	-0.956
H6	-1.288	-0.947	0.800
H7	0.089	1.147	0.963
H8	0.106	1.293	-0.767
H9	2.266	0.142	-0.215
H10	1.256	-1.343	0.236

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4815	2.5148	3.4565	2.7883	2.7890	2.1227	2.1173	1.0808	1.0815
C2	1.4815		1.5220	2.1710	2.1662	2.1667	1.1004	1.0952	2.2383	2.2377
C3	2.5148	1.5220		1.0900	1.0905	1.0910	2.1487	2.1566	3.5105	2.7219
H4	3.4565	2.1710	1.0900		1.7629	1.7629	2.4809	2.4892	4.3678	3.7838
H5	2.7883	2.1662	1.0905	1.7629		1.7613	3.0642	2.5259	3.7466	2.8534
H6	2.7890	2.1667	1.0910	1.7629	1.7613		2.5115	3.0684	3.8529	2.6351
H7	2.1227	1.1004	2.1487	2.4809	3.0642	2.5115		1.7363	2.6716	2.8442
H8	2.1173	1.0952	2.1566	2.4892	2.5259	3.0684	1.7363		2.5085	3.0451
H9	1.0808	2.2383	3.5105	4.3678	3.7466	3.8529	2.6716	2.5085		1.8516
H10	1.0815	2.2377	2.7219	3.7838	2.8534	2.6351	2.8442	3.0451	1.8516

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.703	C1	C2	H7	109.723
C1	C2	H8	109.605	C2	C1	H9	120.948
C2	C1	H10	120.850	C2	C3	H4	111.358
C2	C3	H5	110.946	C2	C3	H6	110.954
C3	C2	H7	108.981	C3	C2	H8	109.900
H4	C3	H5	107.893	H4	C3	H6	107.856
H5	C3	H6	107.677	H7	C2	H8	104.526
H9	C1	H10	117.811

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

using model chemistry: mPW1PW91/aug-cc-pVTZ

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	-0.847
2	C	-0.067
3	C	-0.631
4	H	0.177
5	H	0.212
6	H	0.204
7	H	0.182
8	H	0.190
9	H	0.225
10	H	0.355

	x	y	z	Total
	-0.210	0.245	0.101	0.338
CHELPG
AIM
ESP

	x	y	z
x	6.650	-0.121	-0.042
y	-0.121	5.876	0.051
z	-0.042	0.051	5.399

<r²>	59.035
(<r²>)^1/2	7.683

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

using model chemistry: mPW1PW91/aug-cc-pVTZ

States and conformations

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