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	hartrees
Energy at 0K	-118.140638
Energy at 298.15K
HF Energy	-117.648432
Nuclear repulsion energy	76.211043

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3356	3154	7.50
2	A	3241	3046	10.07
3	A	3216	3023	17.46
4	A	3211	3018	21.01
5	A	3142	2953	13.35
6	A	3118	2931	16.78
7	A	3060	2876	21.03
8	A	1550	1457	3.18
9	A	1544	1451	5.50
10	A	1516	1425	1.40
11	A	1500	1410	1.17
12	A	1439	1353	2.16
13	A	1389	1305	1.77
14	A	1309	1230	0.26
15	A	1205	1133	0.41
16	A	1128	1060	0.12
17	A	1079	1014	1.33
18	A	945	888	1.94
19	A	916	861	0.29
20	A	771	725	1.31
21	A	469	440	39.20
22	A	372	349	3.88
23	A	265	249	0.14
24	A	139	131	0.40

Atom	x (Å)	y (Å)	z (Å)
C1	1.289	-0.296	-0.041
C2	0.078	0.559	0.056
C3	-1.214	-0.245	-0.040
H4	-2.089	0.398	0.033
H5	-1.266	-0.780	-0.986
H6	-1.270	-0.981	0.762
H7	0.083	1.111	1.004
H8	0.100	1.322	-0.724
H9	2.246	0.124	-0.307
H10	1.279	-1.295	0.368

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4860	2.5031	3.4495	2.7664	2.7682	2.1282	2.1210	1.0783	1.0793
C2	1.4860		1.5239	2.1727	2.1641	2.1645	1.0973	1.0916	2.2411	2.2313
C3	2.5031	1.5239		1.0888	1.0886	1.0894	2.1470	2.1561	3.4893	2.7357
H4	3.4495	2.1727	1.0888		1.7625	1.7613	2.4834	2.4937	4.3569	3.7849
H5	2.7664	2.1641	1.0886	1.7625		1.7596	3.0590	2.5201	3.6891	2.9285
H6	2.7682	2.1645	1.0894	1.7613	1.7596		2.5034	3.0639	3.8373	2.5990
H7	2.1282	1.0973	2.1470	2.4834	3.0590	2.5034		1.7410	2.7153	2.7620
H8	2.1210	1.0916	2.1561	2.4937	2.5201	3.0639	1.7410		2.4930	3.0711
H9	1.0783	2.2411	3.4893	4.3569	3.6891	3.8373	2.7153	2.4930		1.8445
H10	1.0793	2.2313	2.7357	3.7849	2.9285	2.5990	2.7620	3.0711	1.8445

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.526	C1	C2	H7	110.032
C1	C2	H8	109.801	C2	C1	H9	121.028
C2	C1	H10	120.032	C2	C3	H4	111.434
C2	C3	H5	110.752	C2	C3	H6	110.737
C3	C2	H7	108.904	C3	C2	H8	109.943
H4	C3	H5	108.083	H4	C3	H6	107.921
H5	C3	H6	107.775	H7	C2	H8	105.385
H9	C1	H10	117.496

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

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

States and conformations

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