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	hartrees
Energy at 0K	-118.349737
Energy at 298.15K
HF Energy	-118.203704
Nuclear repulsion energy	75.862819

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3268	3268	21.00
2	A	3165	3165	19.17
3	A	3132	3132	37.09
4	A	3127	3127	47.10
5	A	3059	3059	30.81
6	A	3058	3058	23.48
7	A	2971	2971	38.63
8	A	1539	1539	5.04
9	A	1534	1534	8.05
10	A	1507	1507	2.13
11	A	1495	1495	1.88
12	A	1439	1439	3.56
13	A	1385	1385	1.52
14	A	1297	1297	0.22
15	A	1196	1196	0.48
16	A	1101	1101	0.12
17	A	1074	1074	1.00
18	A	936	936	1.69
19	A	898	898	0.17
20	A	766	766	1.20
21	A	471	471	50.72
22	A	372	372	5.20
23	A	253	253	0.11
24	A	123	123	0.33

Atom	x (Å)	y (Å)	z (Å)
C1	1.301	-0.294	-0.035
C2	0.079	0.554	0.056
C3	-1.224	-0.245	-0.041
H4	-2.096	0.408	0.030
H5	-1.282	-0.783	-0.989
H6	-1.292	-0.981	0.764
H7	0.080	1.115	1.005
H8	0.103	1.322	-0.725
H9	2.253	0.127	-0.328
H10	1.300	-1.304	0.357

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4902	2.5248	3.4690	2.7961	2.7987	2.1344	2.1260	1.0821	1.0831
C2	1.4902		1.5313	2.1799	2.1752	2.1766	1.1021	1.0953	2.2493	2.2436
C3	2.5248	1.5313		1.0918	1.0917	1.0926	2.1543	2.1641	3.5087	2.7654
H4	3.4690	2.1799	1.0918		1.7660	1.7648	2.4870	2.4983	4.3731	3.8169
H5	2.7961	2.1752	1.0917	1.7660		1.7639	3.0709	2.5331	3.7095	2.9572
H6	2.7987	2.1766	1.0926	1.7648	1.7639		2.5163	3.0767	3.8719	2.6437
H7	2.1344	1.1021	2.1543	2.4870	3.0709	2.5163		1.7430	2.7348	2.7853
H8	2.1260	1.0953	2.1641	2.4983	2.5331	3.0767	1.7430		2.4915	3.0812
H9	1.0821	2.2493	3.5087	4.3731	3.7095	3.8719	2.7348	2.4915		1.8507
H10	1.0831	2.2436	2.7654	3.8169	2.9572	2.6437	2.7853	3.0812	1.8507

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.361	C1	C2	H7	109.945
C1	C2	H8	109.682	C2	C1	H9	121.147
C2	C1	H10	120.540	C2	C3	H4	111.309
C2	C3	H5	110.939	C2	C3	H6	111.001
C3	C2	H7	108.694	C3	C2	H8	109.845
H4	C3	H5	107.949	H4	C3	H6	107.778
H5	C3	H6	107.710	H7	C2	H8	104.973
H9	C1	H10	117.464

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

using model chemistry: B2PLYP=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: B2PLYP=FULL/6-311G*

States and conformations

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