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	hartrees
Energy at 0K	-118.356689
Energy at 298.15K
HF Energy	-118.213848
Nuclear repulsion energy	75.837112

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3266	3266	17.13
2	A	3161	3161	16.99
3	A	3126	3126	33.18
4	A	3121	3121	42.52
5	A	3053	3053	26.84
6	A	3051	3051	23.00
7	A	2965	2965	35.32
8	A	1521	1521	3.89
9	A	1514	1514	6.72
10	A	1486	1486	1.24
11	A	1481	1481	2.04
12	A	1424	1424	2.46
13	A	1374	1374	1.82
14	A	1284	1284	0.17
15	A	1187	1187	0.40
16	A	1097	1097	0.11
17	A	1064	1064	1.04
18	A	931	931	1.46
19	A	893	893	0.12
20	A	763	763	0.99
21	A	477	477	44.85
22	A	370	370	3.61
23	A	254	254	0.07
24	A	127	127	0.25

Atom	x (Å)	y (Å)	z (Å)
C1	1.301	-0.294	-0.035
C2	0.079	0.555	0.056
C3	-1.225	-0.245	-0.040
H4	-2.096	0.409	0.030
H5	-1.280	-0.783	-0.990
H6	-1.289	-0.981	0.765
H7	0.081	1.113	1.007
H8	0.104	1.322	-0.726
H9	2.254	0.128	-0.327
H10	1.295	-1.305	0.355

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4909	2.5260	3.4701	2.7946	2.7963	2.1339	2.1266	1.0820	1.0832
C2	1.4909		1.5327	2.1806	2.1748	2.1758	1.1024	1.0956	2.2489	2.2421
C3	2.5260	1.5327		1.0923	1.0923	1.0931	2.1555	2.1658	3.5098	2.7616
H4	3.4701	2.1806	1.0923		1.7685	1.7678	2.4884	2.4994	4.3737	3.8137
H5	2.7946	2.1748	1.0923	1.7685		1.7660	3.0712	2.5327	3.7084	2.9506
H6	2.7963	2.1758	1.0931	1.7678	1.7660		2.5139	3.0770	3.8693	2.6362
H7	2.1339	1.1024	2.1555	2.4884	3.0712	2.5139		1.7457	2.7328	2.7830
H8	2.1266	1.0956	2.1658	2.4994	2.5327	3.0770	1.7457		2.4911	3.0800
H9	1.0820	2.2489	3.5098	4.3737	3.7084	3.8693	2.7328	2.4911		1.8538
H10	1.0832	2.2421	2.7616	3.8137	2.9506	2.6362	2.7830	3.0800	1.8538

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.318	C1	C2	H7	109.835
C1	C2	H8	109.666	C2	C1	H9	121.043
C2	C1	H10	120.334	C2	C3	H4	111.239
C2	C3	H5	110.773	C2	C3	H6	110.800
C3	C2	H7	108.669	C3	C2	H8	109.864
H4	C3	H5	108.098	H4	C3	H6	107.981
H5	C3	H6	107.817	H7	C2	H8	105.165
H9	C1	H10	117.779

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

using model chemistry: B2PLYP/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	-0.244
2	C	-0.218
3	C	-0.284
4	H	0.101
5	H	0.103
6	H	0.099
7	H	0.110
8	H	0.108
9	H	0.113
10	H	0.111

	x	y	z
x	5.778	-0.122	-0.122
y	-0.122	5.120	-0.105
z	-0.122	-0.105	4.424

<r²>	59.472
(<r²>)^1/2	7.712

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

using model chemistry: B2PLYP/6-311G**

States and conformations

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