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	hartrees
Energy at 0K	-117.740898
Energy at 298.15K
HF Energy	-117.740898
Nuclear repulsion energy	74.798748

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3072	3055	16.36
2	A'	3033	3017	36.11
3	A'	2970	2954	29.67
4	A'	2953	2937	26.14
5	A'	1533	1525	3.74
6	A'	1508	1500	1.30
7	A'	1469	1461	0.52
8	A'	1408	1400	0.78
9	A'	1311	1304	0.34
10	A'	1079	1073	2.86
11	A'	962	957	2.59
12	A'	851	847	0.66
13	A'	519	516	50.56
14	A'	334	332	10.08
15	A"	3172	3155	21.38
16	A"	3047	3031	38.33
17	A"	2987	2971	12.19
18	A"	1527	1519	5.74
19	A"	1316	1308	0.60
20	A"	1191	1184	0.06
21	A"	903	898	0.75
22	A"	749	745	4.62
23	A"	248	247	0.00
24	A"	91	90	0.53

Atom	x (Å)	y (Å)	z (Å)
C1	-1.351	-0.070	0.000
C2	0.000	0.595	0.000
C3	1.182	-0.451	0.000
H4	2.155	0.071	0.000
H5	1.124	-1.092	0.894
H6	1.124	-1.092	-0.894
H7	0.111	1.238	-0.892
H8	0.111	1.238	0.892
H9	-1.806	-0.402	0.936
H10	-1.806	-0.402	-0.936

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.5058	2.5617	3.5087	2.8229	2.8229	2.1553	2.1553	1.0920	1.0920
C2	1.5058		1.5785	2.2176	2.2156	2.2156	1.1053	1.1053	2.2650	2.2650
C3	2.5617	1.5785		1.1038	1.1019	1.1019	2.1899	2.1899	3.1313	3.1313
H4	3.5087	2.2176	1.1038		1.7933	1.7933	2.5167	2.5167	4.0969	4.0969
H5	2.8229	2.2156	1.1019	1.7933		1.7883	3.1058	2.5408	3.0097	3.5221
H6	2.8229	2.2156	1.1019	1.7933	1.7883		2.5408	3.1058	3.5221	3.0097
H7	2.1553	1.1053	2.1899	2.5167	3.1058	2.5408		1.7839	3.1154	2.5234
H8	2.1553	1.1053	2.1899	2.5167	2.5408	3.1058	1.7839		2.5234	3.1154
H9	1.0920	2.2650	3.1313	4.0969	3.0097	3.5221	3.1154	2.5234		1.8714
H10	1.0920	2.2650	3.1313	4.0969	3.5221	3.0097	2.5234	3.1154	1.8714

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.294	C1	C2	H7	110.326
C1	C2	H8	110.326	C2	C1	H9	120.519
C2	C1	H10	120.519	C2	C3	H4	110.281
C2	C3	H5	110.233	C2	C3	H6	110.233
C3	C2	H7	108.067	C3	C2	H8	108.067
H4	C3	H5	108.786	H4	C3	H6	108.786
H5	C3	H6	108.474	H7	C2	H8	107.606
H9	C1	H10	117.928

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

using model chemistry: BLYP/3-21G

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	-0.311
2	C	-0.405
3	C	-0.504
4	H	0.173
5	H	0.177
6	H	0.177
7	H	0.183
8	H	0.183
9	H	0.164
10	H	0.164

	x	y	z	Total
	0.265	-0.078	0.000	0.276
CHELPG
AIM
ESP

	x	y	z
x	5.270	0.327	0.000
y	0.327	3.912	0.000
z	0.000	0.000	4.434

<r²>	60.235
(<r²>)^1/2	7.761

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

using model chemistry: BLYP/3-21G

States and conformations

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