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	hartrees
Energy at 0K	-118.429390
Energy at 298.15K
HF Energy	-118.429390
Nuclear repulsion energy	75.973409

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3261	3261	10.71
2	A	3156	3156	12.25
3	A	3131	3131	22.69
4	A	3121	3121	28.71
5	A	3052	3052	20.83
6	A	3047	3047	16.17
7	A	2977	2977	25.73
8	A	1511	1511	5.02
9	A	1503	1503	8.41
10	A	1476	1476	1.80
11	A	1467	1467	3.17
12	A	1411	1411	4.21
13	A	1358	1358	1.23
14	A	1272	1272	0.17
15	A	1177	1177	0.37
16	A	1101	1101	0.17
17	A	1053	1053	0.74
18	A	926	926	1.85
19	A	894	894	0.32
20	A	749	749	1.55
21	A	459	459	45.06
22	A	370	370	4.78
23	A	239	239	0.11
24	A	179	179	0.28

Atom	x (Å)	y (Å)	z (Å)
C1	1.294	-0.296	-0.036
C2	0.078	0.560	0.056
C3	-1.218	-0.246	-0.040
H4	-2.095	0.400	0.029
H5	-1.266	-0.786	-0.988
H6	-1.275	-0.980	0.767
H7	0.081	1.119	1.004
H8	0.104	1.322	-0.730
H9	2.251	0.121	-0.317
H10	1.277	-1.305	0.357

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4896	2.5126	3.4605	2.7744	2.7770	2.1347	2.1256	1.0815	1.0831
C2	1.4896		1.5297	2.1797	2.1697	2.1705	1.1011	1.0951	2.2480	2.2378
C3	2.5126	1.5297		1.0914	1.0920	1.0928	2.1545	2.1640	3.5000	2.7402
H4	3.4605	2.1797	1.0914		1.7692	1.7673	2.4906	2.5025	4.3694	3.7935
H5	2.7744	2.1697	1.0920	1.7692		1.7655	3.0679	2.5274	3.6938	2.9234
H6	2.7770	2.1705	1.0928	1.7673	1.7655		2.5108	3.0733	3.8501	2.6053
H7	2.1347	1.1011	2.1545	2.4906	3.0679	2.5108		1.7462	2.7299	2.7800
H8	2.1256	1.0951	2.1640	2.5025	2.5274	3.0733	1.7462		2.4955	3.0764
H9	1.0815	2.2480	3.5000	4.3694	3.6938	3.8501	2.7299	2.4955		1.8538
H10	1.0831	2.2378	2.7402	3.7935	2.9234	2.6053	2.7800	3.0764	1.8538

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.643	C1	C2	H7	110.072
C1	C2	H8	109.705	C2	C1	H9	121.114
C2	C1	H10	120.048	C2	C3	H4	111.426
C2	C3	H5	110.596	C2	C3	H6	110.610
C3	C2	H7	108.869	C3	C2	H8	109.964
H4	C3	H5	108.247	H4	C3	H6	108.019
H5	C3	H6	107.818	H7	C2	H8	105.327
H9	C1	H10	117.836

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

using model chemistry: M06-2X/6-311G**

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	-0.293
2	C	-0.312
3	C	-0.392
4	H	0.137
5	H	0.139
6	H	0.136
7	H	0.151
8	H	0.148
9	H	0.144
10	H	0.141

	x	y	z	Total
	-0.125	0.207	0.140	0.280
CHELPG
AIM
ESP

	x	y	z
x	5.766	-0.115	-0.117
y	-0.115	5.075	-0.105
z	-0.117	-0.105	4.400

<r²>	59.168
(<r²>)^1/2	7.692

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

using model chemistry: M06-2X/6-311G**

States and conformations

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