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	hartrees
Energy at 0K	-118.486653
Energy at 298.15K
HF Energy	-118.486653
Nuclear repulsion energy	76.162363

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3261	3261	12.28
2	A	3159	3159	15.15
3	A	3125	3125	26.86
4	A	3119	3119	30.79
5	A	3049	3049	26.29
6	A	3031	3031	18.29
7	A	2963	2963	28.14
8	A	1503	1503	4.09
9	A	1496	1496	7.24
10	A	1466	1466	3.23
11	A	1464	1464	2.23
12	A	1408	1408	3.05
13	A	1364	1364	1.91
14	A	1271	1271	0.09
15	A	1175	1175	0.14
16	A	1103	1103	0.25
17	A	1051	1051	1.08
18	A	927	927	1.60
19	A	891	891	0.18
20	A	757	757	0.90
21	A	485	485	50.47
22	A	370	370	1.80
23	A	242	242	0.02
24	A	88	88	0.79

Atom	x (Å)	y (Å)	z (Å)
C1	1.295	-0.294	-0.024
C2	0.080	0.551	0.039
C3	-1.219	-0.240	-0.029
H4	-2.087	0.417	0.021
H5	-1.281	-0.808	-0.958
H6	-1.288	-0.949	0.798
H7	0.089	1.145	0.965
H8	0.106	1.294	-0.765
H9	2.265	0.142	-0.221
H10	1.258	-1.341	0.242

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4815	2.5148	3.4565	2.7883	2.7890	2.1228	2.1173	1.0808	1.0815
C2	1.4815		1.5221	2.1710	2.1663	2.1668	1.1004	1.0951	2.2383	2.2377
C3	2.5148	1.5221		1.0900	1.0905	1.0910	2.1486	2.1567	3.5099	2.7234
H4	3.4565	2.1710	1.0900		1.7629	1.7629	2.4808	2.4892	4.3673	3.7848
H5	2.7883	2.1663	1.0905	1.7629		1.7613	3.0641	2.5261	3.7442	2.8580
H6	2.7890	2.1668	1.0910	1.7629	1.7613		2.5113	3.0684	3.8535	2.6346
H7	2.1228	1.1004	2.1486	2.4808	3.0641	2.5113		1.7364	2.6743	2.8408
H8	2.1173	1.0951	2.1567	2.4892	2.5261	3.0684	1.7364		2.5067	3.0467
H9	1.0808	2.2383	3.5099	4.3673	3.7442	3.8535	2.6743	2.5067		1.8515
H10	1.0815	2.2377	2.7234	3.7848	2.8580	2.6346	2.8408	3.0467	1.8515

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.697	C1	C2	H7	109.723
C1	C2	H8	109.606	C2	C1	H9	120.952
C2	C1	H10	120.841	C2	C3	H4	111.351
C2	C3	H5	110.944	C2	C3	H6	110.953
C3	C2	H7	108.966	C3	C2	H8	109.907
H4	C3	H5	107.898	H4	C3	H6	107.859
H5	C3	H6	107.679	H7	C2	H8	104.540
H9	C1	H10	117.803

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

using model chemistry: mPW1PW91/daug-cc-pVTZ

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	-1.880
2	C	0.323
3	C	-0.832
4	H	0.285
5	H	0.290
6	H	0.286
7	H	0.221
8	H	0.332
9	H	0.386
10	H	0.589

	x	y	z	Total
	-0.209	0.245	0.103	0.338
CHELPG
AIM
ESP

	x	y	z
x	6.660	-0.119	-0.043
y	-0.119	5.893	0.052
z	-0.043	0.052	5.416

<r²>	59.036
(<r²>)^1/2	7.683

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

using model chemistry: mPW1PW91/daug-cc-pVTZ

States and conformations

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