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	hartrees
Energy at 0K	-118.339719
Energy at 298.15K	-118.346055
HF Energy	-118.339719
Nuclear repulsion energy	75.901039

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3281	3132	14.00
2	A	3174	3030	16.74
3	A	3143	3001	28.28
4	A	3137	2996	34.32
5	A	3058	2920	31.95
6	A	3054	2916	18.61
7	A	2974	2840	31.85
8	A	1507	1438	5.05
9	A	1499	1431	8.98
10	A	1471	1404	0.19
11	A	1467	1401	5.48
12	A	1413	1349	4.54
13	A	1361	1300	1.88
14	A	1267	1210	0.19
15	A	1176	1123	0.27
16	A	1108	1058	0.30
17	A	1050	1003	1.15
18	A	928	886	2.06
19	A	896	855	0.27
20	A	755	721	1.19
21	A	485	463	64.93
22	A	371	355	3.29
23	A	250	238	0.06
24	A	105	100	0.52

Atom	x (Å)	y (Å)	z (Å)
C1	1.299	-0.294	-0.028
C2	0.079	0.553	0.048
C3	-1.221	-0.242	-0.035
H4	-2.095	0.414	0.024
H5	-1.281	-0.798	-0.976
H6	-1.290	-0.967	0.784
H7	0.084	1.133	0.988
H8	0.105	1.310	-0.748
H9	2.264	0.136	-0.275
H10	1.274	-1.331	0.293

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4866	2.5206	3.4673	2.7940	2.7955	2.1316	2.1250	1.0853	1.0863
C2	1.4866		1.5266	2.1789	2.1732	2.1743	1.1050	1.0990	2.2480	2.2444
C3	2.5206	1.5266		1.0945	1.0949	1.0956	2.1544	2.1636	3.5144	2.7417
H4	3.4673	2.1789	1.0945		1.7702	1.7699	2.4889	2.4988	4.3788	3.8035
H5	2.7940	2.1732	1.0949	1.7702		1.7685	3.0741	2.5338	3.7326	2.9012
H6	2.7955	2.1743	1.0956	1.7699	1.7685		2.5177	3.0794	3.8693	2.6357
H7	2.1316	1.1050	2.1544	2.4889	3.0741	2.5177		1.7455	2.7099	2.8235
H8	2.1250	1.0990	2.1636	2.4988	2.5338	3.0794	1.7455		2.5030	3.0703
H9	1.0853	2.2480	3.5144	4.3788	3.7326	3.8693	2.7099	2.5030		1.8590
H10	1.0863	2.2444	2.7417	3.8035	2.9012	2.6357	2.8235	3.0703	1.8590

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.537	C1	C2	H7	109.796
C1	C2	H8	109.634	C2	C1	H9	121.077
C2	C1	H10	120.663	C2	C3	H4	111.397
C2	C3	H5	110.914	C2	C3	H6	110.961
C3	C2	H7	108.847	C3	C2	H8	109.912
H4	C3	H5	107.907	H4	C3	H6	107.829
H5	C3	H6	107.676	H7	C2	H8	104.741
H9	C1	H10	117.753

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

using model chemistry: HSEh1PBE/6-31+G**

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	-0.309
2	C	-0.267
3	C	-0.575
4	H	0.164
5	H	0.172
6	H	0.165
7	H	0.174
8	H	0.169
9	H	0.155
10	H	0.153

	x	y	z	Total
	-0.206	0.254	0.134	0.353
CHELPG
AIM
ESP

	x	y	z
x	5.953	-0.163	-0.068
y	-0.163	5.331	0.040
z	-0.068	0.040	4.887

<r²>	59.411
(<r²>)^1/2	7.708

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

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

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