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	hartrees
Energy at 0K	-118.473799
Energy at 298.15K
HF Energy	-118.473799
Nuclear repulsion energy	75.495346

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3238	3140	15.04
2	A	3130	3036	15.24
3	A	3103	3010	29.82
4	A	3097	3004	36.90
5	A	3026	2936	27.58
6	A	3010	2920	25.68
7	A	2920	2833	36.91
8	A	1477	1433	2.82
9	A	1468	1424	5.10
10	A	1439	1396	0.42
11	A	1437	1394	2.39
12	A	1394	1352	1.00
13	A	1349	1309	3.91
14	A	1255	1218	0.23
15	A	1163	1128	0.20
16	A	1092	1059	0.14
17	A	1039	1008	1.09
18	A	919	892	1.44
19	A	882	856	0.10
20	A	752	730	1.10
21	A	470	456	36.23
22	A	368	357	2.13
23	A	254	246	0.01
24	A	116	113	0.34

Atom	x (Å)	y (Å)	z (Å)
C1	1.305	-0.296	-0.032
C2	0.081	0.552	0.048
C3	-1.228	-0.242	-0.035
H4	-2.106	0.422	0.028
H5	-1.294	-0.800	-0.984
H6	-1.301	-0.974	0.787
H7	0.087	1.133	0.998
H8	0.107	1.322	-0.747
H9	2.277	0.145	-0.269
H10	1.285	-1.337	0.302

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4913	2.5342	3.4862	2.8130	2.8145	2.1416	2.1358	1.0929	1.0941
C2	1.4913		1.5332	2.1905	2.1863	2.1868	1.1138	1.1069	2.2558	2.2547
C3	2.5342	1.5332		1.1019	1.1026	1.1033	2.1655	2.1763	3.5343	2.7625
H4	3.4862	2.1905	1.1019		1.7821	1.7813	2.5014	2.5117	4.4014	3.8298
H5	2.8130	2.1863	1.1026	1.7821		1.7795	3.0937	2.5536	3.7617	2.9310
H6	2.8145	2.1868	1.1033	1.7813	1.7795		2.5320	3.0993	3.8943	2.6558
H7	2.1416	1.1138	2.1655	2.5014	3.0937	2.5320		1.7548	2.7158	2.8325
H8	2.1358	1.1069	2.1763	2.5117	2.5536	3.0993	1.7548		2.5138	3.0916
H9	1.0929	2.2558	3.5343	4.4014	3.7617	3.8943	2.7158	2.5138		1.8727
H10	1.0941	2.2547	2.7625	3.8298	2.9310	2.6558	2.8325	3.0916	1.8727

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.830	C1	C2	H7	109.732
C1	C2	H8	109.694	C2	C1	H9	120.826
C2	C1	H10	120.634	C2	C3	H4	111.410
C2	C3	H5	111.035	C2	C3	H6	111.036
C3	C2	H7	108.756	C3	C2	H8	109.993
H4	C3	H5	107.879	H4	C3	H6	107.757
H5	C3	H6	107.554	H7	C2	H8	104.409
H9	C1	H10	117.807

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

using model chemistry: B3LYPultrafine/cc-pVDZ

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	-0.071
2	C	-0.045
3	C	-0.025
4	H	0.014
5	H	0.023
6	H	0.022
7	H	0.024
8	H	0.017
9	H	0.019
10	H	0.021

	x	y	z	Total
	-0.169	0.213	0.116	0.296
CHELPG
AIM
ESP

	x	y	z
x	5.785	-0.130	-0.137
y	-0.130	5.121	-0.125
z	-0.137	-0.125	4.230

<r²>	59.778
(<r²>)^1/2	7.732

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

using model chemistry: B3LYPultrafine/cc-pVDZ

States and conformations

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