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	hartrees
Energy at 0K	-118.471362
Energy at 298.15K
HF Energy	-118.471362
Nuclear repulsion energy	75.640481

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3258	3128	20.51
2	A	3161	3035	17.37
3	A	3119	2995	34.71
4	A	3113	2989	42.66
5	A	3047	2926	29.38
6	A	3034	2913	24.71
7	A	2939	2822	40.24
8	A	1536	1475	3.15
9	A	1527	1467	4.92
10	A	1500	1441	0.78
11	A	1490	1431	0.75
12	A	1436	1379	0.98
13	A	1379	1324	4.04
14	A	1284	1233	0.34
15	A	1187	1140	0.50
16	A	1093	1049	0.10
17	A	1064	1022	0.96
18	A	930	893	1.68
19	A	890	855	0.08
20	A	761	731	1.31
21	A	467	448	41.37
22	A	368	353	3.98
23	A	249	240	0.05
24	A	121	116	0.26

Atom	x (Å)	y (Å)	z (Å)
C1	1.305	-0.294	-0.034
C2	0.080	0.554	0.056
C3	-1.228	-0.245	-0.041
H4	-2.101	0.413	0.030
H5	-1.288	-0.785	-0.992
H6	-1.298	-0.984	0.767
H7	0.078	1.119	1.008
H8	0.104	1.324	-0.728
H9	2.260	0.130	-0.329
H10	1.305	-1.309	0.355

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4920	2.5332	3.4793	2.8069	2.8088	2.1416	2.1311	1.0857	1.0867
C2	1.4920		1.5358	2.1863	2.1824	2.1835	1.1070	1.0997	2.2537	2.2490
C3	2.5332	1.5358		1.0958	1.0958	1.0967	2.1597	2.1703	3.5198	2.7754
H4	3.4793	2.1863	1.0958		1.7728	1.7722	2.4908	2.5039	4.3852	3.8305
H5	2.8069	2.1824	1.0958	1.7728		1.7699	3.0806	2.5412	3.7231	2.9677
H6	2.8088	2.1835	1.0967	1.7722	1.7699		2.5240	3.0867	3.8854	2.6548
H7	2.1416	1.1070	2.1597	2.4908	3.0806	2.5240		1.7486	2.7434	2.7972
H8	2.1311	1.0997	2.1703	2.5039	2.5412	3.0867	1.7486		2.4967	3.0898
H9	1.0857	2.2537	3.5198	4.3852	3.7231	3.8854	2.7434	2.4967		1.8570
H10	1.0867	2.2490	2.7754	3.8305	2.9677	2.6548	2.7972	3.0898	1.8570

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.564	C1	C2	H7	110.096
C1	C2	H8	109.700	C2	C1	H9	121.115
C2	C1	H10	120.601	C2	C3	H4	111.258
C2	C3	H5	110.945	C2	C3	H6	110.981
C3	C2	H7	108.526	C3	C2	H8	109.759
H4	C3	H5	107.981	H4	C3	H6	107.864
H5	C3	H6	107.659	H7	C2	H8	104.825
H9	C1	H10	117.475

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

using model chemistry: B3LYP/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	-0.303
2	C	-0.256
3	C	-0.441
4	H	0.142
5	H	0.149
6	H	0.144
7	H	0.145
8	H	0.142
9	H	0.139
10	H	0.139

	x	y	z	Total
	-0.124	0.183	0.122	0.252
CHELPG	0.174	-0.049	0.000	0.181
AIM	0.036	-0.001	0.033	0.049
ESP	-0.123	0.155	0.128	0.236

	x	y	z
x	5.320	-0.159	-0.186
y	-0.159	4.729	-0.179
z	-0.186	-0.179	3.925

<r²>	59.463
(<r²>)^1/2	7.711

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

using model chemistry: B3LYP/6-31G*

States and conformations

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