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	hartrees
Energy at 0K	-118.134368
Energy at 298.15K
HF Energy	-117.644848
Nuclear repulsion energy	75.190826

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3284	3208
2	A	3181	3107
3	A	3142	3069
4	A	3136	3064
5	A	3065	2994
6	A	3057	2986
7	A	2986	2917
8	A	1551	1516
9	A	1545	1509
10	A	1529	1494
11	A	1511	1476
12	A	1456	1422
13	A	1399	1366
14	A	1306	1276
15	A	1208	1180
16	A	1116	1090
17	A	1088	1063
18	A	942	921
19	A	909	888
20	A	775	757
21	A	468	457
22	A	373	364
23	A	261	255
24	A	145	141

Atom	x (Å)	y (Å)	z (Å)
C1	1.308	-0.298	-0.031
C2	0.077	0.566	0.049
C3	-1.229	-0.248	-0.035
H4	-2.115	0.410	0.026
H5	-1.281	-0.807	-0.988
H6	-1.288	-0.979	0.792
H7	0.082	1.143	1.001
H8	0.103	1.325	-0.757
H9	2.285	0.133	-0.274
H10	1.279	-1.340	0.307

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.5061	2.5384	3.4960	2.8073	2.8078	2.1554	2.1482	1.0946	1.0957
C2	1.5061		1.5416	2.1976	2.1918	2.1915	1.1132	1.1079	2.2729	2.2672
C3	2.5384	1.5416		1.1047	1.1052	1.1058	2.1744	2.1840	3.5431	2.7567
H4	3.4960	2.1976	1.1047		1.7894	1.7888	2.5125	2.5233	4.4186	3.8282
H5	2.8073	2.1918	1.1052	1.7894		1.7881	3.1006	2.5518	3.7565	2.9180
H6	2.8078	2.1915	1.1058	1.7888	1.7881		2.5345	3.1055	3.8910	2.6369
H7	2.1554	1.1132	2.1744	2.5125	3.1006	2.5345		1.7680	2.7385	2.8419
H8	2.1482	1.1079	2.1840	2.5233	2.5518	3.1055	1.7680		2.5334	3.1010
H9	1.0946	2.2729	3.5431	4.4186	3.7565	3.8910	2.7385	2.5334		1.8757
H10	1.0957	2.2672	2.7567	3.8282	2.9180	2.6369	2.8419	3.1010	1.8757

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.787	C1	C2	H7	109.844
C1	C2	H8	109.595	C2	C1	H9	121.035
C2	C1	H10	120.432	C2	C3	H4	111.209
C2	C3	H5	110.724	C2	C3	H6	110.668
C3	C2	H7	108.910	C3	C2	H8	109.949
H4	C3	H5	108.135	H4	C3	H6	108.043
H5	C3	H6	107.940	H7	C2	H8	105.496
H9	C1	H10	117.826

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

using model chemistry: MP4/aug-cc-pVDZ

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: MP4/aug-cc-pVDZ

States and conformations

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