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	hartrees
Energy at 0K	-118.432542
Energy at 298.15K
HF Energy	-118.432542
Nuclear repulsion energy	75.438842

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3154	3136	15.57
2	A	3058	3041	16.79
3	A	3010	2993	31.24
4	A	3006	2989	36.81
5	A	2950	2934	30.43
6	A	2922	2905	21.40
7	A	2823	2807	30.70
8	A	1470	1462	4.09
9	A	1464	1456	6.45
10	A	1432	1424	1.84
11	A	1427	1419	2.44
12	A	1372	1364	1.15
13	A	1319	1312	3.08
14	A	1228	1221	0.14
15	A	1140	1134	0.23
16	A	1048	1042	0.23
17	A	1018	1013	1.03
18	A	900	895	1.29
19	A	850	845	0.19
20	A	734	730	1.08
21	A	497	494	50.44
22	A	365	363	2.11
23	A	232	231	0.05
24	A	100	100	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	1.311	-0.294	-0.026
C2	0.084	0.552	0.050
C3	-1.236	-0.243	-0.037
H4	-2.105	0.424	0.024
H5	-1.300	-0.795	-0.984
H6	-1.312	-0.971	0.780
H7	0.083	1.129	0.998
H8	0.113	1.321	-0.739
H9	2.270	0.131	-0.310
H10	1.297	-1.329	0.311

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4921	2.5474	3.4909	2.8251	2.8265	2.1408	2.1331	1.0872	1.0881
C2	1.4921		1.5436	2.1932	2.1904	2.1917	1.1099	1.1020	2.2551	2.2531
C3	2.5474	1.5436		1.0970	1.0972	1.0978	2.1672	2.1809	3.5368	2.7783
H4	3.4909	2.1932	1.0970		1.7743	1.7743	2.4974	2.5110	4.3978	3.8381
H5	2.8251	2.1904	1.0972	1.7743		1.7729	3.0892	2.5554	3.7492	2.9506
H6	2.8265	2.1917	1.0978	1.7743	1.7729		2.5314	3.0970	3.9035	2.6754
H7	2.1408	1.1099	2.1672	2.4974	3.0892	2.5314		1.7478	2.7367	2.8264
H8	2.1331	1.1020	2.1809	2.5110	2.5554	3.0970	1.7478		2.5006	3.0860
H9	1.0872	2.2551	3.5368	4.3978	3.7492	3.9035	2.7367	2.5006		1.8609
H10	1.0881	2.2531	2.7783	3.8381	2.9506	2.6754	2.8264	3.0860	1.8609

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	114.085	C1	C2	H7	109.852
C1	C2	H8	109.718	C2	C1	H9	121.122
C2	C1	H10	120.874	C2	C3	H4	111.186
C2	C3	H5	110.954	C2	C3	H6	111.012
C3	C2	H7	108.407	C3	C2	H8	109.921
H4	C3	H5	107.924	H4	C3	H6	107.875
H5	C3	H6	107.740	H7	C2	H8	104.405
H9	C1	H10	117.626

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

using model chemistry: BLYP/6-311+G(3df,2p)

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	-0.462
2	C	-0.108
3	C	-0.493
4	H	0.141
5	H	0.155
6	H	0.152
7	H	0.149
8	H	0.143
9	H	0.160
10	H	0.162

	x	y	z	Total
	-0.248	0.283	0.112	0.392
CHELPG
AIM
ESP

	x	y	z
x	7.038	-0.161	-0.040
y	-0.161	6.062	0.114
z	-0.040	0.114	5.670

<r²>	60.416
(<r²>)^1/2	7.773

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

using model chemistry: BLYP/6-311+G(3df,2p)

States and conformations

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