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	hartrees
Energy at 0K	-118.370670
Energy at 298.15K
HF Energy	-118.370670
Nuclear repulsion energy	76.156647

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3255	3255	12.05
2	A	3153	3153	15.00
3	A	3120	3120	26.38
4	A	3114	3114	30.23
5	A	3044	3044	26.29
6	A	3025	3025	18.15
7	A	2957	2957	28.12
8	A	1497	1497	4.11
9	A	1489	1489	7.44
10	A	1461	1461	3.08
11	A	1457	1457	2.76
12	A	1403	1403	3.31
13	A	1360	1360	1.79
14	A	1266	1266	0.08
15	A	1172	1172	0.14
16	A	1104	1104	0.26
17	A	1047	1047	1.08
18	A	925	925	1.61
19	A	890	890	0.20
20	A	754	754	0.88
21	A	485	485	50.74
22	A	371	371	1.77
23	A	242	242	0.02
24	A	83	83	0.79

Atom	x (Å)	y (Å)	z (Å)
C1	1.294	-0.294	-0.023
C2	0.080	0.551	0.039
C3	-1.218	-0.240	-0.028
H4	-2.088	0.416	0.020
H5	-1.279	-0.810	-0.957
H6	-1.286	-0.949	0.800
H7	0.088	1.148	0.965
H8	0.107	1.295	-0.767
H9	2.266	0.140	-0.220
H10	1.254	-1.343	0.238

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4807	2.5129	3.4563	2.7862	2.7868	2.1233	2.1178	1.0818	1.0826
C2	1.4807		1.5215	2.1720	2.1664	2.1667	1.1017	1.0963	2.2393	2.2376
C3	2.5129	1.5215		1.0911	1.0916	1.0922	2.1494	2.1576	3.5096	2.7196
H4	3.4563	2.1720	1.0911		1.7648	1.7647	2.4827	2.4913	4.3691	3.7828
H5	2.7862	2.1664	1.0916	1.7648		1.7629	3.0659	2.5275	3.7435	2.8510
H6	2.7868	2.1667	1.0922	1.7647	1.7629		2.5122	3.0702	3.8525	2.6309
H7	2.1233	1.1017	2.1494	2.4827	3.0659	2.5122		1.7377	2.6759	2.8446
H8	2.1178	1.0963	2.1576	2.4913	2.5275	3.0702	1.7377		2.5086	3.0469
H9	1.0818	2.2393	3.5096	4.3691	3.7435	3.8525	2.6759	2.5086		1.8534
H10	1.0826	2.2376	2.7196	3.7828	2.8510	2.6309	2.8446	3.0469	1.8534

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.640	C1	C2	H7	109.747
C1	C2	H8	109.628	C2	C1	H9	121.024
C2	C1	H10	120.809	C2	C3	H4	111.417
C2	C3	H5	110.926	C2	C3	H6	110.922
C3	C2	H7	108.993	C3	C2	H8	109.949
H4	C3	H5	107.903	H4	C3	H6	107.861
H5	C3	H6	107.655	H7	C2	H8	104.483
H9	C1	H10	117.805

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

using model chemistry: HSEh1PBE/daug-cc-pVTZ

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	-1.826
2	C	0.315
3	C	-0.773
4	H	0.297
5	H	0.268
6	H	0.245
7	H	0.189
8	H	0.329
9	H	0.398
10	H	0.559

	x	y	z	Total
	-0.211	0.249	0.099	0.341
CHELPG
AIM
ESP

	x	y	z
x	6.709	-0.123	-0.043
y	-0.123	5.942	0.054
z	-0.043	0.054	5.456

<r²>	59.063
(<r²>)^1/2	7.685

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

using model chemistry: HSEh1PBE/daug-cc-pVTZ

States and conformations

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