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	hartrees
Energy at 0K	-118.122075
Energy at 298.15K
HF Energy	-117.640551
Nuclear repulsion energy	75.256071

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3259	3125
2	A	3150	3021
3	A	3135	3006
4	A	3129	3001
5	A	3058	2933
6	A	3045	2920
7	A	2975	2853
8	A	1497	1435
9	A	1489	1428
10	A	1467	1407
11	A	1461	1401
12	A	1409	1351
13	A	1357	1302
14	A	1268	1216
15	A	1174	1126
16	A	1103	1057
17	A	1053	1010
18	A	922	884
19	A	891	854
20	A	753	723
21	A	462	443
22	A	364	349
23	A	263	252
24	A	139	134

Atom	x (Å)	y (Å)	z (Å)
C1	1.306	-0.298	-0.041
C2	0.076	0.561	0.056
C3	-1.228	-0.247	-0.039
H4	-2.114	0.409	0.034
H5	-1.282	-0.792	-1.000
H6	-1.286	-0.993	0.776
H7	0.081	1.125	1.017
H8	0.100	1.335	-0.738
H9	2.278	0.139	-0.298
H10	1.296	-1.321	0.357

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.5033	2.5341	3.4928	2.8035	2.8049	2.1549	2.1465	1.0966	1.0980
C2	1.5033		1.5373	2.1954	2.1885	2.1887	1.1146	1.1086	2.2700	2.2633
C3	2.5341	1.5373		1.1052	1.1057	1.1064	2.1711	2.1806	3.5368	2.7709
H4	3.4928	2.1954	1.1052		1.7903	1.7892	2.5094	2.5208	4.4130	3.8370
H5	2.8035	2.1885	1.1057	1.7903		1.7875	3.0987	2.5499	3.7460	2.9602
H6	2.8049	2.1887	1.1064	1.7892	1.7875		2.5326	3.1037	3.8907	2.6359
H7	2.1549	1.1146	2.1711	2.5094	3.0987	2.5326		1.7676	2.7438	2.8101
H8	2.1465	1.1086	2.1806	2.5208	2.5499	3.1037	1.7676		2.5240	3.1121
H9	1.0966	2.2700	3.5368	4.4130	3.7460	3.8907	2.7438	2.5240		1.8778
H10	1.0980	2.2633	2.7709	3.8370	2.9602	2.6359	2.8101	3.1121	1.8778

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.902	C1	C2	H7	109.921
C1	C2	H8	109.609	C2	C1	H9	120.849
C2	C1	H10	120.132	C2	C3	H4	111.311
C2	C3	H5	110.737	C2	C3	H6	110.703
C3	C2	H7	108.862	C3	C2	H8	109.945
H4	C3	H5	108.149	H4	C3	H6	108.000
H5	C3	H6	107.811	H7	C2	H8	105.322
H9	C1	H10	117.669

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

using model chemistry: QCISD(T)=FULL/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: QCISD(T)=FULL/cc-pVDZ

States and conformations

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