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	hartrees
Energy at 0K	-117.787682
Energy at 298.15K
HF Energy	-117.787682
Nuclear repulsion energy	75.560254

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3264	3137	15.67
2	A	3156	3033	14.85
3	A	3134	3012	25.42
4	A	3127	3005	31.53
5	A	3064	2945	15.48
6	A	3054	2936	20.21
7	A	2966	2851	25.82
8	A	1563	1503	6.03
9	A	1558	1497	8.48
10	A	1526	1467	5.24
11	A	1494	1436	1.25
12	A	1448	1392	6.48
13	A	1379	1326	0.59
14	A	1310	1260	0.67
15	A	1200	1153	1.02
16	A	1094	1052	1.13
17	A	1069	1028	0.91
18	A	947	910	4.04
19	A	889	854	0.45
20	A	771	741	4.42
21	A	474	456	55.65
22	A	378	364	6.51
23	A	249	239	0.19
24	A	104	100	0.47

Atom	x (Å)	y (Å)	z (Å)
C1	1.301	-0.295	-0.032
C2	0.080	0.565	0.065
C3	-1.226	-0.252	-0.047
H4	-2.104	0.401	0.026
H5	-1.262	-0.778	-1.008
H6	-1.280	-0.997	0.755
H7	0.070	1.109	1.029
H8	0.102	1.337	-0.718
H9	2.238	0.101	-0.410
H10	1.302	-1.287	0.412

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4964	2.5269	3.4754	2.7847	2.7882	2.1471	2.1377	1.0853	1.0864
C2	1.4964		1.5446	2.1906	2.1811	2.1839	1.1064	1.0990	2.2579	2.2460
C3	2.5269	1.5446		1.0963	1.0958	1.0969	2.1654	2.1758	3.5005	2.7701
H4	3.4754	2.1906	1.0963		1.7796	1.7787	2.4965	2.5088	4.3740	3.8207
H5	2.7847	2.1811	1.0958	1.7796		1.7769	3.0795	2.5327	3.6580	2.9751
H6	2.7882	2.1839	1.0969	1.7787	1.7769		2.5170	3.0865	3.8654	2.6214
H7	2.1471	1.1064	2.1654	2.4965	3.0795	2.5170		1.7615	2.7903	2.7639
H8	2.1377	1.0990	2.1758	2.5088	2.5327	3.0865	1.7615		2.4872	3.0981
H9	1.0853	2.2579	3.5005	4.3740	3.6580	3.8654	2.7903	2.4872		1.8641
H10	1.0864	2.2460	2.7701	3.8207	2.9751	2.6214	2.7639	3.0981	1.8641

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.382	C1	C2	H7	110.256
C1	C2	H8	109.953	C2	C1	H9	121.162
C2	C1	H10	119.979	C2	C3	H4	110.951
C2	C3	H5	110.237	C2	C3	H6	110.387
C3	C2	H7	108.402	C3	C2	H8	109.625
H4	C3	H5	108.546	H4	C3	H6	108.385
H5	C3	H6	108.260	H7	C2	H8	106.012
H9	C1	H10	118.262

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

using model chemistry: B3PW91/3-21G

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	-0.373
2	C	-0.497
3	C	-0.609
4	H	0.208
5	H	0.216
6	H	0.209
7	H	0.226
8	H	0.222
9	H	0.200
10	H	0.198

	x	y	z	Total
	-0.119	0.158	0.112	0.228
CHELPG
AIM
ESP

	x	y	z
x	5.000	-0.176	-0.233
y	-0.176	4.423	-0.223
z	-0.233	-0.223	3.695

<r²>	59.315
(<r²>)^1/2	7.702

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

using model chemistry: B3PW91/3-21G

States and conformations

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