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	hartrees
Energy at 0K	-118.073059
Energy at 298.15K
HF Energy	-117.640738
Nuclear repulsion energy	75.494296

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3307	3307
2	A	3189	3189
3	A	3158	3158
4	A	3153	3153
5	A	3082	3082
6	A	3063	3063
7	A	3010	3010
8	A	1497	1497
9	A	1490	1490
10	A	1477	1477
11	A	1460	1460
12	A	1396	1396
13	A	1350	1350
14	A	1266	1266
15	A	1175	1175
16	A	1108	1108
17	A	1047	1047
18	A	925	925
19	A	895	895
20	A	754	754
21	A	486	486
22	A	370	370
23	A	256	256
24	A	99	99

Atom	x (Å)	y (Å)	z (Å)
C1	1.303	-0.297	0.027
C2	0.077	0.564	-0.045
C3	-1.224	-0.247	0.033
H4	-2.107	0.409	-0.022
H5	-1.283	-0.968	-0.798
H6	-1.275	-0.811	0.977
H7	0.103	1.315	0.765
H8	0.083	1.148	-0.988
H9	2.280	0.131	0.256
H10	1.263	-1.345	-0.278

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4990	2.5273	3.4823	2.7959	2.7952	2.1401	2.1461	1.0910	1.0919
C2	1.4990		1.5351	2.1900	2.1828	2.1830	1.1045	1.1093	2.2644	2.2588
C3	2.5273	1.5351		1.1010	1.1020	1.1015	2.1757	2.1669	3.5311	2.7367
H4	3.4823	2.1900	1.1010		1.7825	1.7831	2.5146	2.5050	4.4042	3.8078
H5	2.7959	2.1828	1.1020	1.7825		1.7819	3.0941	2.5260	3.8746	2.6258
H6	2.7952	2.1830	1.1015	1.7831	1.7819		2.5424	3.0896	3.7477	2.8818
H7	2.1401	1.1045	2.1757	2.5146	3.0941	2.5424		1.7607	2.5290	3.0830
H8	2.1461	1.1093	2.1669	2.5050	2.5260	3.0896	1.7607		2.7216	2.8477
H9	1.0910	2.2644	3.5311	4.4042	3.8746	3.7477	2.5290	2.7216		1.8700
H10	1.0919	2.2588	2.7367	3.8078	2.6258	2.8818	3.0830	2.8477	1.8700

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.799	C1	C2	H7	109.640
C1	C2	H8	109.825	C2	C1	H9	121.107
C2	C1	H10	120.524	C2	C3	H4	111.290
C2	C3	H5	110.657	C2	C3	H6	110.703
C3	C2	H7	109.952	C3	C2	H8	108.988
H4	C3	H5	108.018	H4	C3	H6	108.113
H5	C3	H6	107.937	H7	C2	H8	105.368
H9	C1	H10	117.882

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

using model chemistry: ROMP2/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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Number	Element	Mulliken
1	C	0.412
2	C	0.037
3	C	0.304
4	H	-0.079
5	H	-0.051
6	H	-0.044
7	H	-0.063
8	H	-0.046
9	H	-0.233
10	H	-0.237

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	59.884
(<r²>)^1/2	7.738

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

using model chemistry: ROMP2/aug-cc-pVDZ

States and conformations

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