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	hartrees
Energy at 0K	-118.442732
Energy at 298.15K
HF Energy	-118.442732
Nuclear repulsion energy	75.787597

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3268	3137	14.83
2	A	3162	3036	17.68
3	A	3129	3005	29.56
4	A	3124	3000	36.01
5	A	3047	2925	32.73
6	A	3043	2922	19.74
7	A	2959	2841	32.84
8	A	1505	1445	4.97
9	A	1498	1438	8.54
10	A	1469	1410	0.05
11	A	1465	1407	5.10
12	A	1410	1354	3.88
13	A	1357	1303	2.16
14	A	1264	1214	0.21
15	A	1172	1126	0.28
16	A	1099	1055	0.31
17	A	1048	1006	1.13
18	A	925	888	2.12
19	A	890	855	0.24
20	A	753	723	1.33
21	A	485	466	64.53
22	A	369	355	3.35
23	A	247	238	0.07
24	A	107	103	0.36

Atom	x (Å)	y (Å)	z (Å)
C1	1.302	-0.293	-0.029
C2	0.079	0.552	0.050
C3	-1.225	-0.243	-0.036
H4	-2.097	0.416	0.025
H5	-1.286	-0.794	-0.981
H6	-1.296	-0.971	0.780
H7	0.083	1.128	0.994
H8	0.106	1.314	-0.742
H9	2.264	0.136	-0.293
H10	1.286	-1.326	0.308

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4889	2.5278	3.4733	2.8026	2.8044	2.1337	2.1268	1.0857	1.0866
C2	1.4889		1.5302	2.1813	2.1769	2.1783	1.1055	1.0992	2.2501	2.2475
C3	2.5278	1.5302		1.0949	1.0952	1.0958	2.1566	2.1664	3.5188	2.7560
H4	3.4733	2.1813	1.0949		1.7707	1.7703	2.4897	2.5001	4.3819	3.8158
H5	2.8026	2.1769	1.0952	1.7707		1.7691	3.0767	2.5372	3.7334	2.9247
H6	2.8044	2.1783	1.0958	1.7703	1.7691		2.5205	3.0826	3.8794	2.6486
H7	2.1337	1.1055	2.1566	2.4897	3.0767	2.5205		1.7461	2.7196	2.8181
H8	2.1268	1.0992	2.1664	2.5001	2.5372	3.0826	1.7461		2.4994	3.0765
H9	1.0857	2.2501	3.5188	4.3819	3.7334	3.8794	2.7196	2.4994		1.8590
H10	1.0866	2.2475	2.7560	3.8158	2.9247	2.6486	2.8181	3.0765	1.8590

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.703	C1	C2	H7	109.778
C1	C2	H8	109.608	C2	C1	H9	121.048
C2	C1	H10	120.735	C2	C3	H4	111.310
C2	C3	H5	110.944	C2	C3	H6	111.019
C3	C2	H7	108.747	C3	C2	H8	109.873
H4	C3	H5	107.902	H4	C3	H6	107.814
H5	C3	H6	107.695	H7	C2	H8	104.745
H9	C1	H10	117.694

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

using model chemistry: B3PW91/6-31+G**

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	-0.310
2	C	-0.251
3	C	-0.565
4	H	0.161
5	H	0.168
6	H	0.162
7	H	0.169
8	H	0.164
9	H	0.152
10	H	0.150

	x	y	z	Total
	-0.211	0.254	0.136	0.357
CHELPG
AIM
ESP

	x	y	z
x	5.978	-0.170	-0.076
y	-0.170	5.328	0.040
z	-0.076	0.040	4.889

<r²>	59.550
(<r²>)^1/2	7.717

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

using model chemistry: B3PW91/6-31+G**

States and conformations

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