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	hartrees
Energy at 0K	-118.289245
Energy at 298.15K
HF Energy	-118.289245
Nuclear repulsion energy	75.766477

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3296	3151	19.99
2	A	3183	3043	17.58
3	A	3157	3018	30.66
4	A	3150	3011	38.27
5	A	3065	2930	28.11
6	A	3056	2921	23.72
7	A	2975	2844	35.91
8	A	1550	1482	6.46
9	A	1543	1475	8.78
10	A	1521	1454	4.46
11	A	1497	1431	1.37
12	A	1454	1390	6.29
13	A	1397	1335	1.16
14	A	1300	1243	0.45
15	A	1205	1152	0.58
16	A	1132	1082	0.18
17	A	1087	1039	1.25
18	A	954	912	3.52
19	A	911	870	0.40
20	A	786	751	2.54
21	A	495	473	59.07
22	A	383	366	2.86
23	A	246	235	0.02
24	A	96	92	0.33

Atom	x (Å)	y (Å)	z (Å)
C1	1.301	-0.294	-0.025
C2	0.080	0.557	0.047
C3	-1.223	-0.244	-0.034
H4	-2.099	0.411	0.021
H5	-1.278	-0.803	-0.975
H6	-1.289	-0.967	0.788
H7	0.078	1.142	0.986
H8	0.103	1.310	-0.755
H9	2.267	0.131	-0.279
H10	1.271	-1.334	0.287

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4904	2.5252	3.4728	2.7953	2.7974	2.1401	2.1314	1.0853	1.0862
C2	1.4904		1.5316	2.1834	2.1763	2.1778	1.1065	1.1004	2.2520	2.2473
C3	2.5252	1.5316		1.0951	1.0955	1.0963	2.1583	2.1662	3.5190	2.7406
H4	3.4728	2.1834	1.0951		1.7725	1.7722	2.4909	2.5010	4.3850	3.8039
H5	2.7953	2.1763	1.0955	1.7725		1.7705	3.0772	2.5336	3.7314	2.8932
H6	2.7974	2.1778	1.0963	1.7722	1.7705		2.5214	3.0821	3.8719	2.6344
H7	2.1401	1.1065	2.1583	2.4909	3.0772	2.5214		1.7486	2.7224	2.8357
H8	2.1314	1.1004	2.1662	2.5010	2.5336	3.0821	1.7486		2.5102	3.0727
H9	1.0853	2.2520	3.5190	4.3850	3.7314	3.8719	2.7224	2.5102		1.8602
H10	1.0862	2.2473	2.7406	3.8039	2.8932	2.6344	2.8357	3.0727	1.8602

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.351	C1	C2	H7	110.122
C1	C2	H8	109.794	C2	C1	H9	121.127
C2	C1	H10	120.621	C2	C3	H4	111.362
C2	C3	H5	110.773	C2	C3	H6	110.845
C3	C2	H7	108.724	C3	C2	H8	109.690
H4	C3	H5	108.026	H4	C3	H6	107.932
H5	C3	H6	107.762	H7	C2	H8	104.805
H9	C1	H10	117.881

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

using model chemistry: PBE1PBE/6-31G

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	-0.296
2	C	-0.357
3	C	-0.493
4	H	0.163
5	H	0.170
6	H	0.165
7	H	0.176
8	H	0.172
9	H	0.150
10	H	0.151

	x	y	z	Total
	-0.144	0.178	0.101	0.250
CHELPG
AIM
ESP

	x	y	z
x	5.158	-0.149	-0.169
y	-0.149	4.686	-0.156
z	-0.169	-0.156	3.818

<r²>	59.212
(<r²>)^1/2	7.695

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

using model chemistry: PBE1PBE/6-31G

States and conformations

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