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	hartrees
Energy at 0K	-118.219122
Energy at 298.15K
HF Energy	-117.683434
Nuclear repulsion energy	76.288446

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3319	3148	7.92
2	A	3206	3040	12.42
3	A	3170	3007	21.13
4	A	3165	3002	25.60
5	A	3095	2935	14.48
6	A	3076	2918	20.66
7	A	3020	2864	23.24
8	A	1522	1443	3.49
9	A	1515	1437	6.86
10	A	1491	1414	0.90
11	A	1484	1407	3.05
12	A	1415	1342	2.68
13	A	1371	1300	1.66
14	A	1284	1218	0.15
15	A	1190	1128	0.24
16	A	1112	1055	0.19
17	A	1062	1007	1.03
18	A	934	886	1.37
19	A	904	857	0.19
20	A	763	724	0.86
21	A	479	454	47.43
22	A	372	353	2.64
23	A	256	243	0.04
24	A	121	115	0.39

Atom	x (Å)	y (Å)	z (Å)
C1	1.290	-0.295	-0.031
C2	0.078	0.558	0.048
C3	-1.214	-0.244	-0.035
H4	-2.086	0.402	0.025
H5	-1.265	-0.795	-0.971
H6	-1.270	-0.964	0.779
H7	0.085	1.128	0.984
H8	0.103	1.308	-0.744
H9	2.252	0.126	-0.268
H10	1.255	-1.319	0.303

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4841	2.5038	3.4476	2.7670	2.7672	2.1234	2.1180	1.0767	1.0777
C2	1.4841		1.5227	2.1701	2.1613	2.1611	1.0961	1.0908	2.2388	2.2305
C3	2.5038	1.5227		1.0872	1.0876	1.0882	2.1458	2.1554	3.4929	2.7139
H4	3.4476	2.1701	1.0872		1.7607	1.7607	2.4816	2.4914	4.3568	3.7689
H5	2.7670	2.1613	1.0876	1.7607		1.7583	3.0560	2.5188	3.7022	2.8720
H6	2.7672	2.1611	1.0882	1.7607	1.7583		2.5005	3.0609	3.8327	2.5942
H7	2.1234	1.0961	2.1458	2.4816	3.0560	2.5005		1.7380	2.6963	2.7965
H8	2.1180	1.0908	2.1554	2.4914	2.5188	3.0609	1.7380		2.4981	3.0538
H9	1.0767	2.2388	3.4929	4.3568	3.7022	3.8327	2.6963	2.4981		1.8460
H10	1.0777	2.2305	2.7139	3.7689	2.8720	2.5942	2.7965	3.0538	1.8460

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.748	C1	C2	H7	109.852
C1	C2	H8	109.740	C2	C1	H9	121.090
C2	C1	H10	120.242	C2	C3	H4	111.410
C2	C3	H5	110.682	C2	C3	H6	110.626
C3	C2	H7	108.951	C3	C2	H8	110.018
H4	C3	H5	108.110	H4	C3	H6	108.062
H5	C3	H6	107.823	H7	C2	H8	105.258
H9	C1	H10	117.931

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

using model chemistry: MP2/cc-pVQZ

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/cc-pVQZ

States and conformations

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