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	hartrees
Energy at 0K	-118.477529
Energy at 298.15K
HF Energy	-118.477529
Nuclear repulsion energy	76.102315

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3269	3122	11.85
2	A	3162	3020	15.31
3	A	3132	2992	28.62
4	A	3127	2987	31.02
5	A	3054	2918	25.24
6	A	3035	2899	20.84
7	A	2979	2846	28.39
8	A	1505	1437	6.48
9	A	1504	1436	4.76
10	A	1473	1407	5.86
11	A	1471	1405	0.59
12	A	1417	1354	3.74
13	A	1375	1313	1.46
14	A	1278	1221	0.04
15	A	1175	1122	0.06
16	A	1102	1053	0.26
17	A	1057	1010	1.24
18	A	934	892	1.42
19	A	893	853	0.24
20	A	768	734	0.42
21	A	503	481	51.95
22	A	383	366	0.89
23	A	245	234	0.25
24	A	166	159	1.84

Atom	x (Å)	y (Å)	z (Å)
C1	1.297	-0.296	-0.017
C2	0.081	0.554	0.026
C3	-1.220	-0.240	-0.019
H4	-2.088	0.419	0.015
H5	-1.282	-0.829	-0.935
H6	-1.285	-0.929	0.825
H7	0.094	1.172	0.936
H8	0.105	1.276	-0.797
H9	2.275	0.145	-0.146
H10	1.235	-1.361	0.162

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4839	2.5171	3.4592	2.7884	2.7879	2.1233	2.1214	1.0809	1.0817
C2	1.4839		1.5248	2.1731	2.1669	2.1681	1.0998	1.0959	2.2387	2.2398
C3	2.5171	1.5248		1.0901	1.0909	1.0912	2.1525	2.1590	3.5185	2.7046
H4	3.4592	2.1731	1.0901		1.7634	1.7654	2.4856	2.4910	4.3745	3.7721
H5	2.7884	2.1669	1.0909	1.7634		1.7628	3.0660	2.5254	3.7712	2.7962
H6	2.7879	2.1681	1.0912	1.7654	1.7628		2.5151	3.0701	3.8429	2.6410
H7	2.1233	1.0998	2.1525	2.4856	3.0660	2.5151		1.7367	2.6425	2.8836
H8	2.1214	1.0959	2.1590	2.4910	2.5254	3.0701	1.7367		2.5323	3.0251
H9	1.0809	2.2387	3.5185	4.3745	3.7712	3.8429	2.6425	2.5323		1.8558
H10	1.0817	2.2398	2.7046	3.7721	2.7962	2.6410	2.8836	3.0251	1.8558

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.561	C1	C2	H7	109.634
C1	C2	H8	109.717	C2	C1	H9	120.773
C2	C1	H10	120.822	C2	C3	H4	111.325
C2	C3	H5	110.781	C2	C3	H6	110.863
C3	C2	H7	109.124	C3	C2	H8	109.861
H4	C3	H5	107.903	H4	C3	H6	108.059
H5	C3	H6	107.769	H7	C2	H8	104.553
H9	C1	H10	118.214

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

using model chemistry: wB97X-D/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	-0.304
2	C	-0.053
3	C	-0.238
4	H	0.081
5	H	0.081
6	H	0.074
7	H	0.066
8	H	0.064
9	H	0.116
10	H	0.113

	x	y	z	Total
	-0.206	0.230	0.072	0.317
CHELPG
AIM
ESP

	x	y	z
x	6.245	-0.134	-0.046
y	-0.134	5.578	-0.008
z	-0.046	-0.008	4.956

<r²>	59.044
(<r²>)^1/2	7.684

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

using model chemistry: wB97X-D/Def2TZVPP

States and conformations

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