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	hartrees
Energy at 0K	-118.325415
Energy at 298.15K
HF Energy	-118.325415
Nuclear repulsion energy	75.894359

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3288	3127	17.22
2	A	3186	3030	16.35
3	A	3152	2998	29.04
4	A	3146	2992	36.61
5	A	3069	2919	30.56
6	A	3066	2915	18.55
7	A	2977	2831	35.27
8	A	1533	1458	3.93
9	A	1525	1450	6.48
10	A	1498	1425	1.15
11	A	1488	1416	1.67
12	A	1434	1364	2.67
13	A	1379	1311	2.29
14	A	1286	1223	0.36
15	A	1190	1132	0.51
16	A	1114	1060	0.13
17	A	1065	1013	1.08
18	A	935	889	2.13
19	A	903	859	0.28
20	A	760	723	1.68
21	A	467	444	45.55
22	A	368	350	4.18
23	A	253	241	0.07
24	A	121	115	0.26

Atom	x (Å)	y (Å)	z (Å)
C1	1.297	-0.293	-0.033
C2	0.078	0.554	0.055
C3	-1.220	-0.244	-0.040
H4	-2.096	0.409	0.029
H5	-1.277	-0.787	-0.989
H6	-1.287	-0.981	0.769
H7	0.078	1.121	1.004
H8	0.102	1.321	-0.732
H9	2.255	0.130	-0.318
H10	1.289	-1.312	0.344

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4868	2.5178	3.4661	2.7898	2.7918	2.1359	2.1262	1.0853	1.0864
C2	1.4868		1.5270	2.1797	2.1736	2.1748	1.1057	1.0991	2.2490	2.2428
C3	2.5178	1.5270		1.0951	1.0953	1.0962	2.1535	2.1628	3.5066	2.7540
H4	3.4661	2.1797	1.0951		1.7717	1.7710	2.4871	2.4988	4.3745	3.8110
H5	2.7898	2.1736	1.0953	1.7717		1.7687	3.0739	2.5324	3.7105	2.9389
H6	2.7918	2.1748	1.0962	1.7710	1.7687		2.5173	3.0793	3.8682	2.6318
H7	2.1359	1.1057	2.1535	2.4871	3.0739	2.5173		1.7474	2.7332	2.7966
H8	2.1262	1.0991	2.1628	2.4988	2.5324	3.0793	1.7474		2.4952	3.0819
H9	1.0853	2.2490	3.5066	4.3745	3.7105	3.8682	2.7332	2.4952		1.8573
H10	1.0864	2.2428	2.7540	3.8110	2.9389	2.6318	2.7966	3.0819	1.8573

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.319	C1	C2	H7	110.082
C1	C2	H8	109.715	C2	C1	H9	121.156
C2	C1	H10	120.499	C2	C3	H4	111.400
C2	C3	H5	110.900	C2	C3	H6	110.942
C3	C2	H7	108.712	C3	C2	H8	109.816
H4	C3	H5	107.972	H4	C3	H6	107.843
H5	C3	H6	107.628	H7	C2	H8	104.848
H9	C1	H10	117.573

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

using model chemistry: HSEh1PBE/6-31G*

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	-0.343
2	C	-0.328
3	C	-0.515
4	H	0.168
5	H	0.175
6	H	0.169
7	H	0.174
8	H	0.172
9	H	0.164
10	H	0.163

	x	y	z	Total
	-0.119	0.180	0.121	0.248
CHELPG
AIM
ESP

	x	y	z
x	5.281	-0.149	-0.178
y	-0.149	4.721	-0.175
z	-0.178	-0.175	3.912

<r²>	58.995
(<r²>)^1/2	7.681

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

using model chemistry: HSEh1PBE/6-31G*

States and conformations

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