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	hartrees
Energy at 0K	-117.620881
Energy at 298.15K
HF Energy	-117.535718
Nuclear repulsion energy	75.474804

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3284	3284	16.68
2	A	3177	3177	14.30
3	A	3149	3149	28.24
4	A	3142	3142	33.97
5	A	3087	3087	15.36
6	A	3076	3076	19.61
7	A	2996	2996	25.87
8	A	1591	1591	4.54
9	A	1586	1586	6.31
10	A	1559	1559	3.07
11	A	1524	1524	0.70
12	A	1475	1475	3.45
13	A	1403	1403	0.82
14	A	1335	1335	0.42
15	A	1219	1219	0.79
16	A	1109	1109	1.39
17	A	1063	1063	0.40
18	A	958	958	2.70
19	A	883	883	0.27
20	A	784	784	2.96
21	A	471	471	47.55
22	A	381	381	7.19
23	A	252	252	0.22
24	A	112	112	0.69

Atom	x (Å)	y (Å)	z (Å)
C1	1.305	-0.296	-0.035
C2	0.080	0.568	0.067
C3	-1.230	-0.253	-0.048
H4	-2.105	0.398	0.029
H5	-1.266	-0.774	-1.008
H6	-1.282	-0.999	0.751
H7	0.071	1.107	1.028
H8	0.101	1.335	-0.715
H9	2.238	0.098	-0.415
H10	1.314	-1.276	0.427

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.5024	2.5351	3.4806	2.7901	2.7930	2.1498	2.1389	1.0823	1.0835
C2	1.5024		1.5502	2.1922	2.1835	2.1859	1.1025	1.0957	2.2610	2.2481
C3	2.5351	1.5502		1.0936	1.0930	1.0941	2.1678	2.1769	3.5052	2.7827
H4	3.4806	2.1922	1.0936		1.7757	1.7753	2.4974	2.5097	4.3766	3.8278
H5	2.7901	2.1835	1.0930	1.7757		1.7731	3.0776	2.5304	3.6594	2.9943
H6	2.7930	2.1859	1.0941	1.7753	1.7731		2.5182	3.0838	3.8668	2.6302
H7	2.1498	1.1025	2.1678	2.4974	3.0776	2.5182		1.7588	2.7930	2.7545
H8	2.1389	1.0957	2.1769	2.5097	2.5304	3.0838	1.7588		2.4883	3.0980
H9	1.0823	2.2610	3.5052	4.3766	3.6594	3.8668	2.7930	2.4883		1.8578
H10	1.0835	2.2481	2.7827	3.8278	2.9943	2.6302	2.7545	3.0980	1.8578

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.287	C1	C2	H7	110.292
C1	C2	H8	109.836	C2	C1	H9	121.173
C2	C1	H10	119.900	C2	C3	H4	110.849
C2	C3	H5	110.196	C2	C3	H6	110.317
C3	C2	H7	108.434	C3	C2	H8	109.522
H4	C3	H5	108.602	H4	C3	H6	108.479
H5	C3	H6	108.331	H7	C2	H8	106.281
H9	C1	H10	118.146

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

using model chemistry: B2PLYP/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	-0.336
2	C	-0.443
3	C	-0.540
4	H	0.185
5	H	0.192
6	H	0.185
7	H	0.201
8	H	0.198
9	H	0.180
10	H	0.178

	x	y	z	Total
	-0.095	0.150	0.116	0.212
CHELPG
AIM
ESP

	x	y	z
x	4.890	-0.159	-0.230
y	-0.159	4.339	-0.241
z	-0.230	-0.241	3.654

<r²>	59.690
(<r²>)^1/2	7.726

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

using model chemistry: B2PLYP/3-21G*

States and conformations

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