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	hartrees
Energy at 0K	-117.673150
Energy at 298.15K
HF Energy	-117.673150
Nuclear repulsion energy	76.084300

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3356	3049	21.94
2	A	3257	2959	18.19
3	A	3213	2919	50.35
4	A	3209	2916	62.62
5	A	3157	2869	18.38
6	A	3152	2864	35.93
7	A	3093	2810	42.37
8	A	1620	1472	3.65
9	A	1613	1466	5.84
10	A	1599	1453	0.79
11	A	1578	1433	0.97
12	A	1535	1395	1.64
13	A	1480	1345	3.10
14	A	1382	1256	0.18
15	A	1266	1150	0.54
16	A	1144	1039	1.25
17	A	1134	1030	0.40
18	A	983	893	0.70
19	A	930	845	0.03
20	A	816	741	0.54
21	A	485	441	42.14
22	A	391	356	4.31
23	A	269	245	0.11
24	A	148	134	0.58

Atom	x (Å)	y (Å)	z (Å)
C1	1.302	-0.296	-0.044
C2	0.074	0.556	0.054
C3	-1.222	-0.245	-0.037
H4	-2.087	0.404	0.037
H5	-1.284	-0.778	-0.980
H6	-1.285	-0.976	0.762
H7	0.085	1.107	0.995
H8	0.095	1.309	-0.727
H9	2.252	0.143	-0.281
H10	1.303	-1.295	0.353

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4970	2.5246	3.4612	2.7921	2.7933	2.1282	2.1210	1.0738	1.0747
C2	1.4970		1.5268	2.1668	2.1665	2.1667	1.0908	1.0860	2.2421	2.2412
C3	2.5246	1.5268		1.0838	1.0842	1.0848	2.1457	2.1513	3.5049	2.7625
H4	3.4612	2.1668	1.0838		1.7537	1.7530	2.4757	2.4833	4.3590	3.8050
H5	2.7921	2.1665	1.0842	1.7537		1.7525	3.0543	2.5144	3.7208	2.9558
H6	2.7933	2.1667	1.0848	1.7530	1.7525		2.5043	3.0570	3.8541	2.6394
H7	2.1282	1.0908	2.1457	2.4757	3.0543	2.5043		1.7347	2.6942	2.7689
H8	2.1210	1.0860	2.1513	2.4833	2.5144	3.0570	1.7347		2.4922	3.0669
H9	1.0738	2.2421	3.5049	4.3590	3.7208	3.8541	2.6942	2.4922		1.8361
H10	1.0747	2.2412	2.7625	3.8050	2.9558	2.6394	2.7689	3.0669	1.8361

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.203	C1	C2	H7	109.651
C1	C2	H8	109.366	C2	C1	H9	120.518
C2	C1	H10	120.367	C2	C3	H4	111.054
C2	C3	H5	111.009	C2	C3	H6	110.992
C3	C2	H7	108.975	C3	C2	H8	109.696
H4	C3	H5	107.976	H4	C3	H6	107.867
H5	C3	H6	107.799	H7	C2	H8	105.675
H9	C1	H10	117.426

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

using model chemistry: HF/6-311+G(3df,2p)

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	-0.438
2	C	-0.049
3	C	-0.399
4	H	0.116
5	H	0.136
6	H	0.132
7	H	0.117
8	H	0.113
9	H	0.132
10	H	0.139

	x	y	z	Total
	-0.119	0.208	0.170	0.294
CHELPG
AIM
ESP

	x	y	z
x	5.975	-0.041	-0.045
y	-0.041	5.320	0.003
z	-0.045	0.003	4.940

<r²>	59.289
(<r²>)^1/2	7.700

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

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

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