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	hartrees
Energy at 0K	-118.410046
Energy at 298.15K
HF Energy	-118.226913
Nuclear repulsion energy	76.133881

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3263	3263	12.31
2	A	3168	3168	14.92
3	A	3121	3121	28.54
4	A	3116	3116	33.15
5	A	3052	3052	26.63
6	A	3038	3038	18.61
7	A	2963	2963	28.17
8	A	1520	1520	3.75
9	A	1514	1514	6.43
10	A	1484	1484	1.61
11	A	1481	1481	2.39
12	A	1421	1421	2.05
13	A	1375	1375	2.52
14	A	1283	1283	0.11
15	A	1185	1185	0.19
16	A	1097	1097	0.20
17	A	1062	1062	1.05
18	A	932	932	1.18
19	A	890	890	0.12
20	A	763	763	0.80
21	A	492	492	49.03
22	A	375	375	2.09
23	A	247	247	0.03
24	A	106	106	0.42

Atom	x (Å)	y (Å)	z (Å)
C1	1.296	-0.294	-0.027
C2	0.080	0.554	0.044
C3	-1.220	-0.242	-0.032
H4	-2.087	0.413	0.023
H5	-1.278	-0.800	-0.966
H6	-1.286	-0.957	0.787
H7	0.085	1.135	0.977
H8	0.106	1.301	-0.752
H9	2.259	0.134	-0.254
H10	1.263	-1.330	0.274

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4842	2.5169	3.4572	2.7867	2.7872	2.1246	2.1185	1.0781	1.0789
C2	1.4842		1.5262	2.1721	2.1672	2.1675	1.0986	1.0928	2.2392	2.2358
C3	2.5169	1.5262		1.0885	1.0888	1.0894	2.1489	2.1585	3.5067	2.7282
H4	3.4572	2.1721	1.0885		1.7617	1.7618	2.4802	2.4902	4.3645	3.7851
H5	2.7867	2.1672	1.0888	1.7617		1.7602	3.0618	2.5251	3.7274	2.8771
H6	2.7872	2.1675	1.0894	1.7618	1.7602		2.5078	3.0669	3.8524	2.6265
H7	2.1246	1.0986	2.1489	2.4802	3.0618	2.5078		1.7371	2.6909	2.8199
H8	2.1185	1.0928	2.1585	2.4902	2.5251	3.0669	1.7371		2.4995	3.0519
H9	1.0781	2.2392	3.5067	4.3645	3.7274	3.8524	2.6909	2.4995		1.8476
H10	1.0789	2.2358	2.7282	3.7851	2.8771	2.6265	2.8199	3.0519	1.8476

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.447	C1	C2	H7	109.792
C1	C2	H8	109.653	C2	C1	H9	121.017
C2	C1	H10	120.636	C2	C3	H4	111.241
C2	C3	H5	110.827	C2	C3	H6	110.820
C3	C2	H7	108.817	C3	C2	H8	109.902
H4	C3	H5	108.018	H4	C3	H6	107.982
H5	C3	H6	107.816	H7	C2	H8	104.874
H9	C1	H10	117.864

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

using model chemistry: B2PLYP=FULLultrafine/daug-cc-pVTZ

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=FULLultrafine/daug-cc-pVTZ

States and conformations

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