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	hartrees
Energy at 0K	-118.529769
Energy at 298.15K
HF Energy	-118.529769
Nuclear repulsion energy	75.967213

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3233	3133	13.80
2	A	3134	3037	15.39
3	A	3089	2993	30.48
4	A	3084	2988	35.06
5	A	3024	2930	28.20
6	A	3000	2907	20.72
7	A	2920	2829	30.26
8	A	1505	1458	4.03
9	A	1498	1452	6.54
10	A	1469	1423	2.52
11	A	1466	1420	1.83
12	A	1411	1367	1.93
13	A	1364	1321	2.74
14	A	1269	1229	0.11
15	A	1173	1136	0.17
16	A	1083	1049	0.21
17	A	1052	1019	1.06
18	A	926	897	1.24
19	A	879	852	0.14
20	A	758	734	0.87
21	A	494	479	49.79
22	A	374	362	1.97
23	A	241	234	0.03
24	A	93	90	0.45

Atom	x (Å)	y (Å)	z (Å)
C1	1.301	-0.294	-0.025
C2	0.082	0.551	0.043
C3	-1.225	-0.241	-0.032
H4	-2.091	0.419	0.022
H5	-1.289	-0.801	-0.965
H6	-1.297	-0.955	0.790
H7	0.087	1.137	0.976
H8	0.109	1.302	-0.753
H9	2.265	0.138	-0.254
H10	1.272	-1.334	0.268

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4853	2.5272	3.4668	2.8015	2.8022	2.1267	2.1208	1.0802	1.0810
C2	1.4853		1.5301	2.1769	2.1733	2.1739	1.1011	1.0948	2.2415	2.2408
C3	2.5272	1.5301		1.0900	1.0904	1.0909	2.1533	2.1634	3.5176	2.7429
H4	3.4668	2.1769	1.0900		1.7630	1.7630	2.4839	2.4939	4.3735	3.8009
H5	2.8015	2.1733	1.0904	1.7630		1.7616	3.0686	2.5339	3.7436	2.8920
H6	2.8022	2.1739	1.0909	1.7630	1.7616		2.5153	3.0740	3.8689	2.6490
H7	2.1267	1.1011	2.1533	2.4839	3.0686	2.5153		1.7368	2.6926	2.8301
H8	2.1208	1.0948	2.1634	2.4939	2.5339	3.0740	1.7368		2.5002	3.0568
H9	1.0802	2.2415	3.5176	4.3735	3.7436	3.8689	2.6926	2.5002		1.8503
H10	1.0810	2.2408	2.7429	3.8009	2.8920	2.6490	2.8301	3.0568	1.8503

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.872	C1	C2	H7	109.732
C1	C2	H8	109.639	C2	C1	H9	120.967
C2	C1	H10	120.850	C2	C3	H4	111.257
C2	C3	H5	110.954	C2	C3	H6	110.964
C3	C2	H7	108.745	C3	C2	H8	109.897
H4	C3	H5	107.913	H4	C3	H6	107.878
H5	C3	H6	107.724	H7	C2	H8	104.536
H9	C1	H10	117.776

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

using model chemistry: B3LYP/aug-cc-pVQZ

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	-0.885
2	C	-0.315
3	C	-0.844
4	H	0.314
5	H	0.256
6	H	0.231
7	H	0.264
8	H	0.257
9	H	0.377
10	H	0.345

	x	y	z	Total
	-0.217	0.256	0.106	0.352
CHELPG
AIM
ESP

	x	y	z
x	6.806	-0.132	-0.046
y	-0.132	5.995	0.069
z	-0.046	0.069	5.537

<r²>	59.541
(<r²>)^1/2	7.716

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

using model chemistry: B3LYP/aug-cc-pVQZ

States and conformations

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