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	hartrees
Energy at 0K	-118.105630
Energy at 298.15K
HF Energy	-117.668174
Nuclear repulsion energy	76.085472

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3325	3325
2	A	3211	3211
3	A	3177	3177
4	A	3174	3174
5	A	3114	3114
6	A	3085	3085
7	A	3031	3031
8	A	1529	1529
9	A	1520	1520
10	A	1507	1507
11	A	1495	1495
12	A	1436	1436
13	A	1388	1388
14	A	1293	1293
15	A	1206	1206
16	A	1111	1111
17	A	1074	1074
18	A	940	940
19	A	910	910
20	A	772	772
21	A	484	484
22	A	369	369
23	A	263	263
24	A	154	154

Atom	x (Å)	y (Å)	z (Å)
C1	1.294	-0.293	-0.037
C2	0.077	0.557	0.063
C3	-1.217	-0.247	-0.045
H4	-2.091	0.401	0.032
H5	-1.265	-0.771	-1.000
H6	-1.276	-0.991	0.751
H7	0.078	1.099	1.018
H8	0.101	1.325	-0.714
H9	2.235	0.115	-0.373
H10	1.298	-1.282	0.398

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4878	2.5113	3.4554	2.7753	2.7769	2.1282	2.1208	1.0793	1.0805
C2	1.4878		1.5273	2.1733	2.1662	2.1682	1.0985	1.0925	2.2455	2.2331
C3	2.5113	1.5273		1.0902	1.0901	1.0908	2.1494	2.1579	3.4863	2.7556
H4	3.4554	2.1733	1.0902		1.7655	1.7660	2.4828	2.4927	4.3536	3.8012
H5	2.7753	2.1662	1.0901	1.7655		1.7639	3.0614	2.5176	3.6641	2.9637
H6	2.7769	2.1682	1.0908	1.7660	1.7639		2.5052	3.0670	3.8485	2.6143
H7	2.1282	1.0985	2.1494	2.4828	3.0614	2.5052		1.7473	2.7487	2.7466
H8	2.1208	1.0925	2.1579	2.4927	2.5176	3.0670	1.7473		2.4764	3.0765
H9	1.0793	2.2455	3.4863	4.3536	3.6641	3.8485	2.7487	2.4764		1.8501
H10	1.0805	2.2331	2.7556	3.8012	2.9637	2.6143	2.7466	3.0765	1.8501

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.793	C1	C2	H7	109.831
C1	C2	H8	109.608	C2	C1	H9	121.206
C2	C1	H10	119.965	C2	C3	H4	111.160
C2	C3	H5	110.598	C2	C3	H6	110.718
C3	C2	H7	108.783	C3	C2	H8	109.802
H4	C3	H5	108.148	H4	C3	H6	108.143
H5	C3	H6	107.960	H7	C2	H8	105.781
H9	C1	H10	117.886

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

using model chemistry: ROMP2/TZVP

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	-0.284
2	C	-0.037
3	C	-0.252
4	H	0.084
5	H	0.076
6	H	0.069
7	H	0.071
8	H	0.068
9	H	0.109
10	H	0.095

	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>	59.135
(<r²>)^1/2	7.690

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

using model chemistry: ROMP2/TZVP

States and conformations

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