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	hartrees
Energy at 0K	-118.335150
Energy at 298.15K
HF Energy	-118.335150
Nuclear repulsion energy	75.933035

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3285	3135	15.67
2	A	3178	3032	16.07
3	A	3151	3007	27.24
4	A	3144	3001	34.42
5	A	3064	2924	28.64
6	A	3059	2919	19.49
7	A	2976	2840	33.82
8	A	1516	1447	3.45
9	A	1507	1438	6.08
10	A	1479	1412	0.08
11	A	1475	1408	3.06
12	A	1420	1355	2.68
13	A	1367	1305	2.15
14	A	1275	1216	0.31
15	A	1182	1128	0.40
16	A	1110	1060	0.17
17	A	1055	1007	1.09
18	A	931	888	2.13
19	A	899	858	0.28
20	A	757	722	1.52
21	A	468	446	43.37
22	A	369	352	3.23
23	A	252	240	0.03
24	A	115	110	0.34

Atom	x (Å)	y (Å)	z (Å)
C1	1.297	-0.294	-0.031
C2	0.079	0.553	0.050
C3	-1.220	-0.243	-0.036
H4	-2.095	0.411	0.027
H5	-1.279	-0.795	-0.979
H6	-1.287	-0.971	0.779
H7	0.082	1.130	0.992
H8	0.104	1.314	-0.743
H9	2.262	0.135	-0.282
H10	1.277	-1.324	0.311

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4860	2.5182	3.4655	2.7903	2.7921	2.1335	2.1250	1.0848	1.0858
C2	1.4860		1.5261	2.1790	2.1723	2.1732	1.1050	1.0988	2.2469	2.2425
C3	2.5182	1.5261		1.0940	1.0944	1.0952	2.1536	2.1623	3.5110	2.7438
H4	3.4655	2.1790	1.0940		1.7698	1.7691	2.4880	2.4985	4.3765	3.8035
H5	2.7903	2.1723	1.0944	1.7698		1.7669	3.0730	2.5324	3.7263	2.9120
H6	2.7921	2.1732	1.0952	1.7691	1.7669		2.5175	3.0778	3.8659	2.6308
H7	2.1335	1.1050	2.1536	2.4880	3.0730	2.5175		1.7447	2.7136	2.8135
H8	2.1250	1.0988	2.1623	2.4985	2.5324	3.0778	1.7447		2.5016	3.0736
H9	1.0848	2.2469	3.5110	4.3765	3.7263	3.8659	2.7136	2.5016		1.8574
H10	1.0858	2.2425	2.7438	3.8035	2.9120	2.6308	2.8135	3.0736	1.8574

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.434	C1	C2	H7	109.986
C1	C2	H8	109.688	C2	C1	H9	121.060
C2	C1	H10	120.569	C2	C3	H4	111.470
C2	C3	H5	110.914	C2	C3	H6	110.937
C3	C2	H7	108.824	C3	C2	H8	109.855
H4	C3	H5	107.942	H4	C3	H6	107.818
H5	C3	H6	107.598	H7	C2	H8	104.685
H9	C1	H10	117.676

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	-0.261
2	C	-0.255
3	C	-0.392
4	H	0.127
5	H	0.135
6	H	0.130
7	H	0.136
8	H	0.134
9	H	0.123
10	H	0.123

	x	y	z	Total
	-0.134	0.177	0.113	0.249
CHELPG
AIM
ESP

	x	y	z
x	5.377	-0.138	-0.161
y	-0.138	4.813	-0.157
z	-0.161	-0.157	3.964

<r²>	58.958
(<r²>)^1/2	7.678

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)