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	hartrees
Energy at 0K	-118.392992
Energy at 298.15K
HF Energy	-118.229240
Nuclear repulsion energy	76.068438

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3273	3273	12.50
2	A	3168	3168	14.97
3	A	3127	3127	28.81
4	A	3122	3122	34.48
5	A	3054	3054	27.47
6	A	3045	3045	18.12
7	A	2967	2967	29.12
8	A	1518	1518	3.64
9	A	1511	1511	6.46
10	A	1485	1485	1.29
11	A	1480	1480	2.55
12	A	1421	1421	2.08
13	A	1372	1372	2.21
14	A	1280	1280	0.12
15	A	1184	1184	0.23
16	A	1096	1096	0.17
17	A	1060	1060	1.16
18	A	932	932	1.23
19	A	891	891	0.12
20	A	763	763	0.79
21	A	487	487	49.26
22	A	373	373	2.42
23	A	249	249	0.03
24	A	109	109	0.38

Atom	x (Å)	y (Å)	z (Å)
C1	1.297	-0.294	-0.028
C2	0.080	0.554	0.046
C3	-1.221	-0.243	-0.034
H4	-2.090	0.412	0.024
H5	-1.279	-0.797	-0.970
H6	-1.286	-0.961	0.784
H7	0.085	1.131	0.982
H8	0.106	1.306	-0.747
H9	2.259	0.133	-0.266
H10	1.268	-1.326	0.288

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4859	2.5189	3.4602	2.7884	2.7888	2.1265	2.1204	1.0789	1.0798
C2	1.4859		1.5278	2.1745	2.1691	2.1693	1.0992	1.0932	2.2415	2.2377
C3	2.5189	1.5278		1.0890	1.0894	1.0900	2.1507	2.1606	3.5081	2.7337
H4	3.4602	2.1745	1.0890		1.7624	1.7625	2.4831	2.4934	4.3674	3.7900
H5	2.7884	2.1691	1.0894	1.7624		1.7607	3.0640	2.5280	3.7252	2.8893
H6	2.7888	2.1693	1.0900	1.7625	1.7607		2.5094	3.0692	3.8557	2.6272
H7	2.1265	1.0992	2.1507	2.4831	3.0640	2.5094		1.7382	2.6983	2.8142
H8	2.1204	1.0932	2.1606	2.4934	2.5280	3.0692	1.7382		2.4985	3.0578
H9	1.0789	2.2415	3.5081	4.3674	3.7252	3.8557	2.6983	2.4985		1.8489
H10	1.0798	2.2377	2.7337	3.7900	2.8893	2.6272	2.8142	3.0578	1.8489

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.391	C1	C2	H7	109.789
C1	C2	H8	109.661	C2	C1	H9	121.016
C2	C1	H10	120.593	C2	C3	H4	111.291
C2	C3	H5	110.841	C2	C3	H6	110.813
C3	C2	H7	108.810	C3	C2	H8	109.940
H4	C3	H5	108.006	H4	C3	H6	107.970
H5	C3	H6	107.781	H7	C2	H8	104.902
H9	C1	H10	117.850

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

using model chemistry: B2PLYP/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	-0.249
2	C	-0.070
3	C	-0.244
4	H	0.082
5	H	0.082
6	H	0.076
7	H	0.068
8	H	0.066
9	H	0.097
10	H	0.093

	x	y	z	Total
	-0.180	0.230	0.114	0.314
CHELPG
AIM
ESP

	x	y	z
x	6.293	-0.126	-0.075
y	-0.126	5.541	-0.016
z	-0.075	-0.016	4.967

<r²>	59.310
(<r²>)^1/2	7.701

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

using model chemistry: B2PLYP/Def2TZVPP

States and conformations

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