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	hartrees
Energy at 0K	-118.100579
Energy at 298.15K
HF Energy	-117.652616
Nuclear repulsion energy	75.913642

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3311	3136	14.35
2	A	3199	3030	15.59
3	A	3175	3007	27.51
4	A	3169	3002	34.40
5	A	3107	2943	18.08
6	A	3081	2918	24.05
7	A	3024	2864	30.66
8	A	1546	1464	5.79
9	A	1541	1460	9.27
10	A	1522	1441	2.32
11	A	1508	1428	2.59
12	A	1447	1371	5.38
13	A	1393	1319	0.84
14	A	1307	1238	0.23
15	A	1208	1144	0.48
16	A	1121	1062	0.14
17	A	1084	1026	1.13
18	A	943	893	2.10
19	A	913	865	0.33
20	A	772	731	1.42
21	A	470	445	51.27
22	A	374	354	6.69
23	A	261	247	0.18
24	A	138	130	0.53

Atom	x (Å)	y (Å)	z (Å)
C1	1.297	-0.295	-0.040
C2	0.076	0.557	0.058
C3	-1.220	-0.246	-0.041
H4	-2.095	0.403	0.033
H5	-1.273	-0.779	-0.994
H6	-1.281	-0.986	0.761
H7	0.080	1.110	1.011
H8	0.100	1.324	-0.724
H9	2.251	0.127	-0.328
H10	1.298	-1.295	0.376

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4921	2.5178	3.4644	2.7837	2.7871	2.1352	2.1264	1.0822	1.0832
C2	1.4921		1.5287	2.1774	2.1706	2.1725	1.1012	1.0952	2.2505	2.2418
C3	2.5178	1.5287		1.0924	1.0921	1.0930	2.1538	2.1616	3.5031	2.7597
H4	3.4644	2.1774	1.0924		1.7684	1.7668	2.4877	2.4978	4.3703	3.8101
H5	2.7837	2.1706	1.0921	1.7684		1.7665	3.0685	2.5250	3.6987	2.9582
H6	2.7871	2.1725	1.0930	1.7668	1.7665		2.5126	3.0736	3.8606	2.6264
H7	2.1352	1.1012	2.1538	2.4877	3.0685	2.5126		1.7475	2.7338	2.7704
H8	2.1264	1.0952	2.1616	2.4978	2.5250	3.0736	1.7475		2.4936	3.0828
H9	1.0822	2.2505	3.5031	4.3703	3.6987	3.8606	2.7338	2.4936		1.8509
H10	1.0832	2.2418	2.7597	3.8101	2.9582	2.6264	2.7704	3.0828	1.8509

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.911	C1	C2	H7	109.931
C1	C2	H8	109.594	C2	C1	H9	121.085
C2	C1	H10	120.208	C2	C3	H4	111.256
C2	C3	H5	110.734	C2	C3	H6	110.830
C3	C2	H7	108.877	C3	C2	H8	109.830
H4	C3	H5	108.104	H4	C3	H6	107.890
H5	C3	H6	107.895	H7	C2	H8	105.425
H9	C1	H10	117.466

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

using model chemistry: MP2=FULL/6-311G*

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/6-311G*

States and conformations

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