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	hartrees
Energy at 0K	-118.232857
Energy at 298.15K
HF Energy	-118.147482
Nuclear repulsion energy	75.481723

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3290	3290	23.56
2	A	3180	3180	18.16
3	A	3143	3143	37.47
4	A	3138	3138	45.28
5	A	3061	3061	29.95
6	A	3059	3059	24.49
7	A	2972	2972	39.27
8	A	1568	1568	4.76
9	A	1561	1561	6.22
10	A	1544	1544	1.98
11	A	1518	1518	0.59
12	A	1472	1472	2.58
13	A	1410	1410	1.92
14	A	1316	1316	0.28
15	A	1217	1217	0.56
16	A	1117	1117	0.23
17	A	1095	1095	0.98
18	A	957	957	2.23
19	A	902	902	0.17
20	A	791	791	1.77
21	A	491	491	50.18
22	A	382	382	3.92
23	A	248	248	0.04
24	A	113	113	0.22

Atom	x (Å)	y (Å)	z (Å)
C1	1.309	-0.294	-0.030
C2	0.079	0.560	0.057
C3	-1.231	-0.248	-0.041
H4	-2.105	0.408	0.026
H5	-1.282	-0.788	-0.992
H6	-1.296	-0.985	0.768
H7	0.074	1.126	1.007
H8	0.102	1.323	-0.733
H9	2.260	0.120	-0.345
H10	1.303	-1.309	0.354

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4995	2.5403	3.4863	2.8082	2.8103	2.1487	2.1372	1.0845	1.0856
C2	1.4995		1.5425	2.1904	2.1848	2.1867	1.1056	1.0991	2.2607	2.2537
C3	2.5403	1.5425		1.0952	1.0951	1.0961	2.1651	2.1735	3.5237	2.7753
H4	3.4863	2.1904	1.0952		1.7734	1.7733	2.4952	2.5074	4.3909	3.8305
H5	2.8082	2.1848	1.0951	1.7734		1.7714	3.0821	2.5380	3.7142	2.9612
H6	2.8103	2.1867	1.0961	1.7733	1.7714		2.5270	3.0875	3.8865	2.6512
H7	2.1487	1.1056	2.1651	2.4952	3.0821	2.5270		1.7517	2.7604	2.8047
H8	2.1372	1.0991	2.1735	2.5074	2.5380	3.0875	1.7517		2.5012	3.0912
H9	1.0845	2.2607	3.5237	4.3909	3.7142	3.8865	2.7604	2.5012		1.8576
H10	1.0856	2.2537	2.7753	3.8305	2.9612	2.6512	2.8047	3.0912	1.8576

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.238	C1	C2	H7	110.216
C1	C2	H8	109.695	C2	C1	H9	121.225
C2	C1	H10	120.491	C2	C3	H4	111.149
C2	C3	H5	110.710	C2	C3	H6	110.799
C3	C2	H7	108.565	C3	C2	H8	109.588
H4	C3	H5	108.129	H4	C3	H6	108.050
H5	C3	H6	107.881	H7	C2	H8	105.223
H9	C1	H10	117.735

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

using model chemistry: B2PLYP/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	-0.255
2	C	-0.283
3	C	-0.406
4	H	0.133
5	H	0.140
6	H	0.135
7	H	0.144
8	H	0.140
9	H	0.126
10	H	0.126

	x	y	z	Total
	-0.118	0.169	0.109	0.233
CHELPG
AIM
ESP

	x	y	z
x	5.113	-0.149	-0.200
y	-0.149	4.621	-0.203
z	-0.200	-0.203	3.842

<r²>	59.840
(<r²>)^1/2	7.736

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

using model chemistry: B2PLYP/6-31G

States and conformations

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