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	hartrees
Energy at 0K	-118.309293
Energy at 298.15K
HF Energy	-117.683621
Nuclear repulsion energy	76.482202

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3328	3183	7.44
2	A	3215	3074	12.51
3	A	3180	3042	20.26
4	A	3174	3036	23.89
5	A	3103	2968	13.74
6	A	3086	2951	20.37
7	A	3030	2898	22.15
8	A	1526	1460	3.79
9	A	1520	1454	7.22
10	A	1494	1429	1.32
11	A	1487	1423	3.23
12	A	1420	1358	3.10
13	A	1375	1315	1.61
14	A	1288	1232	0.13
15	A	1191	1139	0.20
16	A	1119	1071	0.23
17	A	1065	1018	1.04
18	A	938	897	1.44
19	A	907	868	0.20
20	A	762	729	0.90
21	A	486	465	50.88
22	A	374	358	2.36
23	A	259	247	0.03
24	A	115	110	0.53

Atom	x (Å)	y (Å)	z (Å)
C1	1.286	-0.294	-0.029
C2	0.078	0.557	0.045
C3	-1.210	-0.243	-0.033
H4	-2.081	0.402	0.023
H5	-1.261	-0.798	-0.964
H6	-1.267	-0.957	0.784
H7	0.085	1.130	0.977
H8	0.104	1.301	-0.749
H9	2.250	0.126	-0.254
H10	1.246	-1.323	0.283

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4794	2.4970	3.4392	2.7597	2.7597	2.1169	2.1125	1.0750	1.0760
C2	1.4794		1.5182	2.1651	2.1555	2.1552	1.0941	1.0889	2.2338	2.2256
C3	2.4970	1.5182		1.0852	1.0857	1.0863	2.1405	2.1503	3.4864	2.7017
H4	3.4392	2.1651	1.0852		1.7576	1.7576	2.4765	2.4859	4.3485	3.7568
H5	2.7597	2.1555	1.0857	1.7576		1.7552	3.0490	2.5131	3.6986	2.8486
H6	2.7597	2.1552	1.0863	1.7576	1.7552		2.4940	3.0540	3.8228	2.5877
H7	2.1169	1.0941	2.1405	2.4765	3.0490	2.4940		1.7343	2.6846	2.8008
H8	2.1125	1.0889	2.1503	2.4859	2.5131	3.0540	1.7343		2.4960	3.0427
H9	1.0750	2.2338	3.4864	4.3485	3.6986	3.8228	2.6846	2.4960		1.8431
H10	1.0760	2.2256	2.7017	3.7568	2.8486	2.5877	2.8008	3.0427	1.8431

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.811	C1	C2	H7	109.785
C1	C2	H8	109.746	C2	C1	H9	121.156
C2	C1	H10	120.315	C2	C3	H4	111.453
C2	C3	H5	110.651	C2	C3	H6	110.590
C3	C2	H7	108.969	C3	C2	H8	110.043
H4	C3	H5	108.117	H4	C3	H6	108.076
H5	C3	H6	107.826	H7	C2	H8	105.205
H9	C1	H10	117.937

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

using model chemistry: MP2=FULL/aug-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=FULL/aug-cc-pVQZ

States and conformations

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