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	hartrees
Energy at 0K	-118.052508
Energy at 298.15K
HF Energy	-117.636483
Nuclear repulsion energy	75.499472

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3317	3317
2	A	3200	3200
3	A	3184	3184
4	A	3180	3180
5	A	3107	3107
6	A	3083	3083
7	A	3028	3028
8	A	1505	1505
9	A	1497	1497
10	A	1478	1478
11	A	1467	1467
12	A	1411	1411
13	A	1364	1364
14	A	1277	1277
15	A	1185	1185
16	A	1119	1119
17	A	1057	1057
18	A	932	932
19	A	903	903
20	A	759	759
21	A	467	467
22	A	367	367
23	A	267	267
24	A	138	138

Atom	x (Å)	y (Å)	z (Å)
C1	1.301	-0.297	-0.040
C2	0.077	0.560	0.055
C3	-1.223	-0.246	-0.039
H4	-2.108	0.408	0.033
H5	-1.277	-0.791	-0.996
H6	-1.282	-0.989	0.775
H7	0.083	1.124	1.012
H8	0.100	1.331	-0.737
H9	2.271	0.136	-0.296
H10	1.288	-1.319	0.353

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4976	2.5249	3.4819	2.7933	2.7949	2.1473	2.1399	1.0929	1.0942
C2	1.4976		1.5327	2.1903	2.1821	2.1824	1.1113	1.1058	2.2622	2.2548
C3	2.5249	1.5327		1.1023	1.1027	1.1035	2.1658	2.1743	3.5246	2.7583
H4	3.4819	2.1903	1.1023		1.7853	1.7841	2.5048	2.5149	4.3998	3.8225
H5	2.7933	2.1821	1.1027	1.7853		1.7825	3.0905	2.5426	3.7330	2.9452
H6	2.7949	2.1824	1.1035	1.7841	1.7825		2.5267	3.0950	3.8773	2.6244
H7	2.1473	1.1113	2.1658	2.5048	3.0905	2.5267		1.7622	2.7339	2.8022
H8	2.1399	1.1058	2.1743	2.5149	2.5426	3.0950	1.7622		2.5166	3.1012
H9	1.0929	2.2622	3.5246	4.3998	3.7330	3.8773	2.7339	2.5166		1.8719
H10	1.0942	2.2548	2.7583	3.8225	2.9452	2.6244	2.8022	3.1012	1.8719

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.854	C1	C2	H7	109.900
C1	C2	H8	109.644	C2	C1	H9	120.881
C2	C1	H10	120.109	C2	C3	H4	111.398
C2	C3	H5	110.731	C2	C3	H6	110.704
C3	C2	H7	108.954	C3	C2	H8	109.933
H4	C3	H5	108.120	H4	C3	H6	107.960
H5	C3	H6	107.793	H7	C2	H8	105.277
H9	C1	H10	117.722

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

using model chemistry: ROMP2/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	-0.114
2	C	-0.098
3	C	-0.061
4	H	0.032
5	H	0.036
6	H	0.033
7	H	0.037
8	H	0.035
9	H	0.050
10	H	0.049

	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>	59.760
(<r²>)^1/2	7.730

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

using model chemistry: ROMP2/cc-pVDZ

States and conformations

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