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	hartrees
Energy at 0K	-118.471362
Energy at 298.15K
HF Energy	-118.471362
Nuclear repulsion energy	75.640642

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3257	3120	20.54
2	A	3160	3027	17.40
3	A	3118	2987	34.50
4	A	3112	2982	42.65
5	A	3047	2919	29.45
6	A	3033	2906	24.72
7	A	2938	2815	39.39
8	A	1536	1471	3.13
9	A	1528	1464	4.93
10	A	1500	1437	0.86
11	A	1489	1427	0.69
12	A	1437	1376	0.98
13	A	1380	1322	4.00
14	A	1285	1231	0.35
15	A	1187	1137	0.49
16	A	1093	1047	0.10
17	A	1064	1019	0.97
18	A	930	891	1.68
19	A	890	852	0.08
20	A	761	729	1.31
21	A	466	446	41.71
22	A	367	352	3.98
23	A	251	241	0.06
24	A	119	114	0.25

Atom	x (Å)	y (Å)	z (Å)
C1	1.305	-0.294	-0.034
C2	0.080	0.554	0.056
C3	-1.228	-0.245	-0.040
H4	-2.101	0.413	0.030
H5	-1.287	-0.786	-0.992
H6	-1.298	-0.983	0.767
H7	0.078	1.119	1.008
H8	0.104	1.324	-0.728
H9	2.260	0.129	-0.329
H10	1.304	-1.309	0.353

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4920	2.5331	3.4792	2.8068	2.8087	2.1416	2.1312	1.0857	1.0867
C2	1.4920		1.5358	2.1863	2.1824	2.1835	1.1069	1.0997	2.2538	2.2490
C3	2.5331	1.5358		1.0958	1.0958	1.0967	2.1596	2.1704	3.5198	2.7749
H4	3.4792	2.1863	1.0958		1.7729	1.7722	2.4907	2.5039	4.3852	3.8301
H5	2.8068	2.1824	1.0958	1.7729		1.7699	3.0805	2.5415	3.7229	2.9663
H6	2.8087	2.1835	1.0967	1.7722	1.7699		2.5237	3.0867	3.8854	2.6547
H7	2.1416	1.1069	2.1596	2.4907	3.0805	2.5237		1.7486	2.7437	2.7980
H8	2.1312	1.0997	2.1704	2.5039	2.5415	3.0867	1.7486		2.4969	3.0897
H9	1.0857	2.2538	3.5198	4.3852	3.7229	3.8854	2.7437	2.4969		1.8571
H10	1.0867	2.2490	2.7749	3.8301	2.9663	2.6547	2.7980	3.0897	1.8571

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.561	C1	C2	H7	110.097
C1	C2	H8	109.709	C2	C1	H9	121.123
C2	C1	H10	120.610	C2	C3	H4	111.258
C2	C3	H5	110.945	C2	C3	H6	110.980
C3	C2	H7	108.517	C3	C2	H8	109.765
H4	C3	H5	107.987	H4	C3	H6	107.860
H5	C3	H6	107.660	H7	C2	H8	104.822
H9	C1	H10	117.484

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

using model chemistry: B3LYPultrafine/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	-0.304
2	C	-0.256
3	C	-0.441
4	H	0.142
5	H	0.149
6	H	0.144
7	H	0.145
8	H	0.142
9	H	0.139
10	H	0.139

	x	y	z	Total
	-0.124	0.182	0.121	0.251
CHELPG
AIM
ESP

	x	y	z
x	5.316	-0.159	-0.186
y	-0.159	4.725	-0.181
z	-0.186	-0.181	3.920

<r²>	59.462
(<r²>)^1/2	7.711

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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