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	hartrees
Energy at 0K	-118.336587
Energy at 298.15K
HF Energy	-118.336587
Nuclear repulsion energy	75.701324

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3177	3177	13.15
2	A	3076	3076	16.20
3	A	3043	3043	25.54
4	A	3036	3036	30.03
5	A	2969	2969	27.42
6	A	2936	2936	19.96
7	A	2858	2858	28.78
8	A	1453	1453	3.87
9	A	1445	1445	7.24
10	A	1416	1416	2.71
11	A	1407	1407	3.50
12	A	1356	1356	2.88
13	A	1311	1311	1.97
14	A	1219	1219	0.09
15	A	1135	1135	0.14
16	A	1074	1074	0.32
17	A	1009	1009	1.08
18	A	899	899	1.80
19	A	865	865	0.18
20	A	730	730	0.96
21	A	481	481	49.89
22	A	362	362	1.68
23	A	234	234	0.03
24	A	81	81	0.69

Atom	x (Å)	y (Å)	z (Å)
C1	1.302	-0.295	-0.024
C2	0.083	0.551	0.039
C3	-1.227	-0.240	-0.029
H4	-2.100	0.424	0.021
H5	-1.290	-0.813	-0.965
H6	-1.298	-0.955	0.804
H7	0.089	1.153	0.973
H8	0.111	1.306	-0.767
H9	2.279	0.142	-0.227
H10	1.263	-1.351	0.243

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4848	2.5290	3.4773	2.8061	2.8073	2.1358	2.1290	1.0895	1.0902
C2	1.4848		1.5313	2.1867	2.1804	2.1813	1.1113	1.1050	2.2493	2.2478
C3	2.5290	1.5313		1.0986	1.0992	1.0997	2.1627	2.1731	3.5317	2.7402
H4	3.4773	2.1867	1.0986		1.7770	1.7768	2.4962	2.5071	4.3949	3.8098
H5	2.8061	2.1804	1.0992	1.7770		1.7749	3.0863	2.5473	3.7677	2.8762
H6	2.8073	2.1813	1.0997	1.7768	1.7749		2.5292	3.0922	3.8809	2.6522
H7	2.1358	1.1113	2.1627	2.4962	3.0863	2.5292		1.7471	2.6940	2.8608
H8	2.1290	1.1050	2.1731	2.5071	2.5473	3.0922	1.7471		2.5189	3.0672
H9	1.0895	2.2493	3.5317	4.3949	3.7677	3.8809	2.6940	2.5189		1.8662
H10	1.0902	2.2478	2.7402	3.8098	2.8762	2.6522	2.8608	3.0672	1.8662

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.951	C1	C2	H7	109.872
C1	C2	H8	109.712	C2	C1	H9	121.034
C2	C1	H10	120.827	C2	C3	H4	111.442
C2	C3	H5	110.902	C2	C3	H6	110.941
C3	C2	H7	108.812	C3	C2	H8	109.979
H4	C3	H5	107.906	H4	C3	H6	107.850
H5	C3	H6	107.642	H7	C2	H8	104.048
H9	C1	H10	117.782

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

using model chemistry: PBEPBEultrafine/Def2TZVPP

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	-0.256
2	C	-0.069
3	C	-0.245
4	H	0.080
5	H	0.083
6	H	0.078
7	H	0.072
8	H	0.069
9	H	0.095
10	H	0.092

	x	y	z	Total
	-0.226	0.261	0.102	0.360
CHELPG
AIM
ESP

	x	y	z
x	6.725	-0.182	-0.079
y	-0.182	5.862	-0.000
z	-0.079	-0.000	5.176

<r²>	59.740
(<r²>)^1/2	7.729

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

using model chemistry: PBEPBEultrafine/Def2TZVPP

States and conformations

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