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	hartrees
Energy at 0K	-118.339372
Energy at 298.15K
HF Energy	-118.339372
Nuclear repulsion energy	75.851159

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3272	3272	13.38
2	A	3159	3159	17.00
3	A	3135	3135	28.74
4	A	3127	3127	32.66
5	A	3047	3047	27.83
6	A	3027	3027	20.93
7	A	2974	2974	31.47
8	A	1478	1478	3.00
9	A	1468	1468	7.24
10	A	1451	1451	2.90
11	A	1435	1435	3.64
12	A	1388	1388	3.84
13	A	1343	1343	1.71
14	A	1251	1251	0.05
15	A	1164	1164	0.10
16	A	1109	1109	0.29
17	A	1032	1032	1.05
18	A	923	923	1.42
19	A	889	889	0.24
20	A	749	749	0.49
21	A	486	486	51.07
22	A	374	374	0.99
23	A	246	246	0.09
24	A	53	53	1.65

Atom	x (Å)	y (Å)	z (Å)
C1	1.299	-0.295	-0.017
C2	0.079	0.553	0.027
C3	-1.221	-0.241	-0.020
H4	-2.095	0.422	0.015
H5	-1.284	-0.835	-0.942
H6	-1.288	-0.933	0.830
H7	0.091	1.177	0.942
H8	0.104	1.281	-0.802
H9	2.284	0.150	-0.150
H10	1.245	-1.368	0.167

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4860	2.5206	3.4693	2.7960	2.7965	2.1322	2.1272	1.0892	1.0898
C2	1.4860		1.5241	2.1786	2.1734	2.1735	1.1077	1.1038	2.2486	2.2511
C3	2.5206	1.5241		1.0977	1.0984	1.0988	2.1582	2.1642	3.5295	2.7180
H4	3.4693	2.1786	1.0977		1.7761	1.7757	2.4920	2.4989	4.3913	3.7929
H5	2.7960	2.1734	1.0984	1.7761		1.7748	3.0804	2.5346	3.7853	2.8122
H6	2.7965	2.1735	1.0988	1.7757	1.7748		2.5236	3.0834	3.8599	2.6550
H7	2.1322	1.1077	2.1582	2.4920	3.0804	2.5236		1.7475	2.6570	2.8999
H8	2.1272	1.1038	2.1642	2.4989	2.5346	3.0834	1.7475		2.5408	3.0420
H9	1.0892	2.2486	3.5295	4.3913	3.7853	3.8599	2.6570	2.5408		1.8662
H10	1.0898	2.2511	2.7180	3.7929	2.8122	2.6550	2.8999	3.0420	1.8662

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.723	C1	C2	H7	109.727
C1	C2	H8	109.565	C2	C1	H9	120.892
C2	C1	H10	121.071	C2	C3	H4	111.352
C2	C3	H5	110.894	C2	C3	H6	110.877
C3	C2	H7	109.155	C3	C2	H8	109.848
H4	C3	H5	107.939	H4	C3	H6	107.881
H5	C3	H6	107.748	H7	C2	H8	104.409
H9	C1	H10	117.835

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

using model chemistry: HSEh1PBE/daug-cc-pVDZ

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	1.421
2	C	0.615
3	C	0.638
4	H	-0.400
5	H	-0.194
6	H	-0.207
7	H	-0.369
8	H	-0.415
9	H	-0.560
10	H	-0.526

	x	y	z	Total
	-0.214	0.245	0.075	0.334
CHELPG
AIM
ESP

	x	y	z
x	6.772	-0.131	-0.032
y	-0.131	6.032	0.040
z	-0.032	0.040	5.532

<r²>	59.452
(<r²>)^1/2	7.711

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

using model chemistry: HSEh1PBE/daug-cc-pVDZ

States and conformations

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