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	hartrees
Energy at 0K	-118.116715
Energy at 298.15K
HF Energy	-117.648093
Nuclear repulsion energy	75.905797

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3230	3051	9.32
2	A'	3198	3020	20.56
3	A'	3107	2934	23.73
4	A'	3104	2932	15.71
5	A'	1538	1453	3.13
6	A'	1517	1433	0.48
7	A'	1497	1414	1.04
8	A'	1421	1343	0.66
9	A'	1346	1271	1.21
10	A'	1122	1059	0.58
11	A'	1063	1004	1.87
12	A'	924	873	1.30
13	A'	532	502	40.06
14	A'	332	314	8.24
15	A"	3344	3159	7.40
16	A"	3206	3028	23.31
17	A"	3160	2985	8.28
18	A"	1529	1444	5.19
19	A"	1332	1258	0.36
20	A"	1218	1150	0.17
21	A"	903	853	0.58
22	A"	754	712	2.67
23	A"	265	250	0.00
24	A"	118	112	0.84

Atom	x (Å)	y (Å)	z (Å)
C1	-1.333	-0.084	0.000
C2	0.000	0.585	0.000
C3	1.163	-0.423	0.000
H4	2.126	0.092	0.000
H5	1.119	-1.064	0.882
H6	1.119	-1.064	-0.882
H7	0.093	1.230	-0.877
H8	0.093	1.230	0.877
H9	-1.764	-0.445	0.923
H10	-1.764	-0.445	-0.923

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4915	2.5187	3.4634	2.7840	2.7840	2.1286	2.1286	1.0806	1.0806
C2	1.4915		1.5383	2.1822	2.1787	2.1787	1.0932	1.0932	2.2412	2.2412
C3	2.5187	1.5383		1.0918	1.0909	1.0909	2.1553	2.1553	3.0686	3.0686
H4	3.4634	2.1822	1.0918		1.7679	1.7679	2.4895	2.4895	4.0334	4.0334
H5	2.7840	2.1787	1.0909	1.7679		1.7632	3.0673	2.5127	2.9488	3.4570
H6	2.7840	2.1787	1.0909	1.7679	1.7632		2.5127	3.0673	3.4570	2.9488
H7	2.1286	1.0932	2.1553	2.4895	3.0673	2.5127		1.7550	3.0815	2.5011
H8	2.1286	1.0932	2.1553	2.4895	2.5127	3.0673	1.7550		2.5011	3.0815
H9	1.0806	2.2412	3.0686	4.0334	2.9488	3.4570	3.0815	2.5011		1.8462
H10	1.0806	2.2412	3.0686	4.0334	3.4570	2.9488	2.5011	3.0815	1.8462

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.456	C1	C2	H7	109.923
C1	C2	H8	109.923	C2	C1	H9	120.391
C2	C1	H10	120.391	C2	C3	H4	110.993
C2	C3	H5	110.771	C2	C3	H6	110.771
C3	C2	H7	108.795	C3	C2	H8	108.795
H4	C3	H5	108.181	H4	C3	H6	108.181
H5	C3	H6	107.827	H7	C2	H8	106.775
H9	C1	H10	117.347

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

using model chemistry: MP2/6-31G(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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All results from a given calculation for C3H7 (n-Propyl radical)

using model chemistry: MP2/6-31G(2df,p)

States and conformations

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