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	hartrees
Energy at 0K
Energy at 298.15K	0.017948
HF Energy	0.017948
Nuclear repulsion energy	56.058685

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2791	2966	17.79
2	A	2789	2963	29.11
3	A	2749	2921	65.84
4	A	2725	2895	17.03
5	A	2700	2869	71.48
6	A	2698	2866	34.47
7	A	2651	2816	22.30
8	A	1359	1444	15.04
9	A	1330	1413	53.21
10	A	1325	1407	14.02
11	A	1263	1342	40.03
12	A	1263	1341	34.72
13	A	1243	1321	22.81
14	A	1215	1291	6.97
15	A	1162	1235	8.80
16	A	1152	1223	2.43
17	A	1027	1091	25.24
18	A	983	1044	30.96
19	A	914	971	9.93
20	A	845	898	9.52
21	A	729	775	104.49
22	A	403	429	2.65
23	A	158	168	0.04
24	A	114	121	0.79

Atom	x (Å)	y (Å)	z (Å)
C1	1.290	-0.301	-0.000
C2	0.091	0.551	-0.000
C3	-1.221	-0.234	0.000
H4	-2.087	0.436	-0.000
H5	-1.301	-0.879	-0.883
H6	-1.301	-0.879	0.883
H7	0.121	1.230	0.883
H8	0.121	1.230	-0.883
H9	2.264	0.135	0.001
H10	1.221	-1.366	-0.001

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4708	2.5114	3.4561	2.7975	2.7975	2.1189	2.1190	1.0676	1.0670
C2	1.4708		1.5284	2.1805	2.1818	2.1818	1.1147	1.1145	2.2130	2.2247
C3	2.5114	1.5284		1.0952	1.0962	1.0962	2.1734	2.1734	3.5045	2.6908
H4	3.4561	2.1805	1.0952		1.7680	1.7680	2.5070	2.5068	4.3615	3.7663
H5	2.7975	2.1818	1.0962	1.7680		1.7660	3.0965	2.5435	3.8107	2.7154
H6	2.7975	2.1818	1.0962	1.7680	1.7660		2.5430	3.0964	3.8100	2.7161
H7	2.1189	1.1147	2.1734	2.5070	3.0965	2.5430		1.7667	2.5632	2.9542
H8	2.1190	1.1145	2.1734	2.5068	2.5435	3.0964	1.7667		2.5644	2.9538
H9	1.0676	2.2130	3.5045	4.3615	3.8107	3.8100	2.5632	2.5644		1.8279
H10	1.0670	2.2247	2.6908	3.7663	2.7154	2.7161	2.9542	2.9538	1.8279

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.711	C1	C2	H7	109.301
C1	C2	H8	109.323	C2	C1	H9	120.514
C2	C1	H10	121.670	C2	C3	H4	111.361
C2	C3	H5	111.398	C2	C3	H6	111.397
C3	C2	H7	109.636	C3	C2	H8	109.651
H4	C3	H5	107.576	H4	C3	H6	107.571
H5	C3	H6	107.326	H7	C2	H8	104.841
H9	C1	H10	117.816

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

using model chemistry: PM6

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	-0.331
2	C	-0.209
3	C	-0.459
4	H	0.143
5	H	0.149
6	H	0.149
7	H	0.140
8	H	0.140
9	H	0.135
10	H	0.142

	x	y	z	Total
	-0.313	0.256	0.001	0.404
CHELPG
AIM
ESP

	x	y	z
x	3.053	-0.074	0.000
y	-0.074	2.886	0.001
z	0.000	0.001	2.365

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PM6

States and conformations

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